3-甲基-1,1-二苯基脲 | 13114-72-2

• 物质功能分类: 化学试剂 - 有机试剂 - 脲
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-甲基-1,1-二苯基脲
• 中文别名: 3-甲基-1,1-二苯基
• 英文名称: N-methyl-N',N'-diphenylurea
• 英文别名: N-methyl N',N'-diphenyl urea；1-methyl-3,3-diphenylurea；3-methyl-1,1-diphenylurea；akardite II；N'-methyl-N,N-diphenyl-urea；N'-Methyl-N,N-diphenyl-harnstoff
• CAS: 13114-72-2
• 化学式: C₁₄H₁₄N₂O
• mdl: MFCD00043722
• 分子量: 226.278
• InChiKey: IMFYAZJNDOZIFV-UHFFFAOYSA-N

物化性质

• 熔点：
  172-174 °C (lit.)
• 沸点：
  367.89°C (rough estimate)
• 密度：
  1.0852 (rough estimate)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）
• LogP：
  1.69 at 25℃
• 物理描述：
  1-methyl-3,3-diphenylurea appears as needles or grayish-white powder. (NTP, 1992)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 安全说明：
  S36/37
• 危险品运输编号：
  NONH for all modes of transport
• WGK Germany：
  3
• 海关编码：
  2924299090
• 危险性防范说明：
  P305+P351+P338
• 危险性描述：
  H302,H319
• 储存条件：
  存放于室温、干燥且密封的环境中。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3-Methyl-1,1-diphenylurea
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 13114-72-2
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Eye irritation (Category 2), H319
For the full text of the H-Statements mentioned in this Section, see Section 16.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
H319 Causes serious eye irritation.
Precautionary statement(s)
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C14H14N2O
Molecular Weight : 226,27 g/mol
CAS-No. : 13114-72-2
EC-No. : 236-039-7
No components need to be disclosed according to the applicable regulations.
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx)
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
Body Protection
impervious clothing, The type of protective equipment must be selected according to the
concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 172 - 174 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 2,26
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
Prolonged or repeated exposure may cause allergic reactions in certain sensitive individuals. The
preceding data, or interpretation of data, was determined using Quantitative Structure Activity Relationship
(QSAR) modeling.
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-甲基-1,1-二苯基脲 生成 异氰酸甲酯
  参考文献：
  名称：

  1,4,2-二氮磷吡啶-3,5-二酮和相关化合物：关于催化的不可预测性的演讲

  摘要：

  1-有机基-膦基化合物和1-有机基-2,3-二氢-1H-基团催化异氰酸酯的低聚反应，异氰酸酯与1-有机基-2,5-二氢-1H-基团的反应导致形成1 ，3-二烯和一类新颖的P-杂环，1,4,2-二氮磷吡啶-3,5-二酮。异硫氰酸酯和碳二亚胺表现出相似的行为。由此产生的物种很容易形成P-氧化物，P-硫化物（见图）和季鎓盐。

  DOI：

  10.1002/chem.200900039
• 作为产物：
  描述：

  二苯氨基甲酰氯 生成 3-甲基-1,1-二苯基脲
  参考文献：
  名称：

  MOOS, W. H.;THOMAS, A. J.

  摘要：

  DOI：

文献信息

• PROCESS FOR PREPARING TEMOZOLOMIDE
  申请人：Palle Raghavendracharyulu Venkata

  公开号：US20070225496A1

  公开（公告）日：2007-09-27

  The present invention relates to a process for preparing temozolomide.

  这项发明涉及一种制备替莫唑胺的方法。
• [EN] PROCESS FOR THE PREPARATION OF TETRAZINE DERIVATIVES<br/>[FR] PROCÉDÉ DE PRÉPARATION DE DÉRIVÉS DE TÉTRAZINE
  申请人：RELIANCE LIFE SCIENCES PVT LTD

  公开号：WO2010058430A1

  公开（公告）日：2010-05-27

  The present invention provides a process for the preparation of a tetrazine derivative of formula (I), or a pharmaceutically acceptable salt thereof wherein R1 represents a hydrogen atom, a straight or branched C1-C6 alkyl group, C2-C6 alkenyl group or C2-C6 alkynyl group, which C1-C6 alkyl group, C2-C6 alkenyl group and C2-C6 alkynyl group is unsubstituted or substituted with 1, 2 or 3 substituents selected from halogen atoms, straight or branched C1-C4 alkoxy groups, C1-C4 alkylthio groups, C1-C4 alkylsulphinyl groups, C1-C4 alkylsulphonyl groups and phenyl groups, which phenyl groups are unsubstituted or substituted with one or more substituents selected from C1-C4 alkyl groups, C1-C4 alkoxy groups and nitro groups; or R1 represents a C3-C8 cycloalkyl group; and R2 represents a group of formula -(C=O)NR3R4, wherein R3 and R4 are independently selected from hydrogen atoms, C1-C4 alkyl groups, C2-C4 alkenyl groups and C3-C8 cycloalkyl groups, which process comprises: i) providing a compound of formula (III), wherein R1 is as defined; R1-N=C=O ii) absorbing the compound of formula (III) into a solvent to obtain a solution of the compound of formula (III); iii) adding to the thus obtained solution a compound of formula (II), to obtain a compound of formula (I), as defined above, wherein R2 is as defined above; iv) decomposing any excess compound of formula (III) remaining by addition of water; and v) optionally salifying the thus obtained compound with a pharmaceutically acceptable acid, or base.

  本发明提供了一种制备式(I)的四氮杂苯衍生物或其药学上可接受的盐的方法，其中R1代表氢原子、直链或支链的C1-C6烷基、C2-C6烯基或C2-C6炔基，所述的C1-C6烷基、C2-C6烯基和C2-C6炔基未取代或取代有1、2或3个卤素原子、直链或支链的C1-C4烷氧基、C1-C4烷基硫基、C1-C4烷基亚砜基、C1-C4烷基砜基和苯基，所述的苯基未取代或取代有一个或多个选自C1-C4烷基、C1-C4烷氧基和硝基的取代基；或者R1代表C3-C8环烷基；R2代表式-(C=O)NR3R4的基团，其中R3和R4独立地选自氢原子、C1-C4烷基、C2-C4烯基和C3-C8环烷基，所述方法包括：i)提供式(III)的化合物，其中R1如上所定义；R1-N=C=O ii)将式(III)的化合物吸收到溶剂中以获得式(III)的溶液；iii)向所得溶液中加入式(II)的化合物，以获得如上所定义的式(I)的化合物，其中R2如上所定义；iv)通过加入水分解任何剩余的式(III)的过量化合物；v)可选地用药学上可接受的酸或碱盐化所得化合物。
• PROCESS FOR THE PREPARATION OF TETRAZINE DERIVATIVES
  申请人：Gupte Rajan

  公开号：US20110230658A1

  公开（公告）日：2011-09-22

  The present invention provides a process for the preparation of a tetrazine derivative of formula (I), or a pharmaceutically acceptable salt thereof wherein R 1 represents a hydrogen atom, a straight or branched C 1 -C 6 alkyl group, C 2 -C 6 alkenyl group or C 2 -C 6 alkynyl group, which C 1 -C 6 alkyl group, C 2 -C 6 alkenyl group and C 2 -C 6 alkynyl group is unsubstituted or substituted with 1, 2 or 3 substituents selected from halogen atoms, straight or branched C 1 -C 4 alkoxy groups, C 1 -C 4 alkylthio groups, C 1 -C 4 alkylsulphinyl groups, C 1 -C 4 alkylsulphonyl groups and phenyl groups, which phenyl groups are unsubstituted or substituted with one or more substituents selected from C 1 -C 4 alkyl groups, C 1 -C 4 alkoxy groups and nitro groups; or R 1 represents a C 3 -C 8 cycloalkyl group; and R 2 represents a group of formula —(C═O)NR 3 R 4 , wherein R 3 and R 4 are independently selected from hydrogen atoms, C 1 -C 4 alkyl groups, C 2 -C 4 alkenyl groups and C 3 -C 8 cycloalkyl groups, which process comprises: i) providing a compound N of formula (III), wherein R 1 is as defined; R 1 —N═C═O ii) absorbing the compound of formula (III) into a solvent to obtain a solution of the compound of formula (III); iii) adding to the thus obtained solution a compound of formula (II), to obtain a compound of formula (I), as defined above, wherein R 2 is as defined above; iv) decomposing any excess compound of formula (III) remaining by addition of water; and v) optionally salifying the thus obtained compound with a pharmaceutically acceptable acid, or base.

  本发明提供了一种制备式（I）的四氮唑衍生物或其药学上可接受的盐的方法，其中R1代表氢原子、直链或支链的C1-C6烷基、C2-C6烯基或C2-C6炔基，所述的C1-C6烷基、C2-C6烯基和C2-C6炔基未取代或取代有1、2或3个卤素原子、直链或支链的C1-C4烷氧基、C1-C4烷硫基、C1-C4烷基亚砜基、C1-C4烷基砜基和苯基，所述的苯基未取代或取代有一个或多个来自C1-C4烷基、C1-C4烷氧基和硝基的取代基；或者R1代表C3-C8环烷基；R2代表式—(C═O)NR3R4的基团，其中R3和R4独立地选自氢原子、C1-C4烷基、C2-C4烯基和C3-C8环烷基，所述方法包括：i）提供式（III）的化合物N，其中R1如上所定义；R1—N═C═O ii）将式（III）的化合物吸收到溶剂中以获得式（III）的溶液；iii）向所得溶液中加入式（II）的化合物，以获得如上所定义的式（I）的化合物，其中R2如上所定义；iv）通过加入水分解任何剩余的式（III）化合物；v）可选择地用药学上可接受的酸或碱盐化所得化合物。
• Process for the preparation of N,N-diaryl-ureas
  申请人：Bayer Aktiengesellschaft

  公开号：US04820871A1

  公开（公告）日：1989-04-11

  N,N-Diaryl-ureas of the formula R.sup.1 --NR.sup.2 --CO--NH--R.sup.3 wherein R.sup.1 and R.sup.2 denote aryl and R.sup.3 denotes alkyl, aralkyl or aryl, can be prepared by a process in which a diarylamine of the formula R.sup.1 --NH--R.sup.2 is reacted with an isocyanate of the formula R.sup.3 --NCO wherein R.sup.1, R.sup.2 and R.sup.34 have the above meaning, in the presence of acid compounds and in the presence or absence of an inert solvent and/or diluent at elevated temperature.

  N,N-二芳基脲的化学式为R.sup.1 --NR.sup.2 --CO--NH--R.sup.3，其中R.sup.1和R.sup.2代表芳基，R.sup.3代表烷基、芳基或芳基烷基。可以通过以下过程制备：在酸性化合物的存在下，将化学式为R.sup.1 --NH--R.sup.2的二芳胺与化学式为R.sup.3 --NCO的异氰酸酯反应，其中R.sup.1、R.sup.2和R.sup.34具有上述含义，在高温下，在惰性溶剂和/或稀释剂的存在或缺席下进行反应。
• Inhibitors of Acyl-CoA:Cholesterol O-Acyltransferase. 11. Structure-Activity Relationships of Several Series of Compounds Derived from N-(Chlorocarbonyl) Isocyanate
  作者：Joseph A. Picard、Richard F. Bousley、Helen T. Lee、Katherine L. Hamelehle、Brian R. Krause、Laura L. Minton、Drago R. Sliskovic、Richard L. Stanfield

  DOI：10.1021/jm00041a018

  日期：1994.7

  Five series of compounds (4-9) derived from N-(chlorocarbonyl) isocyanate have been synthesized and evaluated for their ability to inhibit the enzyme acyl-CoA:cholesterol O-acyltransferase and lower plasma cholesterol levels in cholesterol-fed rats. Structure-activity relationships indicate that the imino dicarboxylates (6 and 7) and the oxycarbonyl thiocarbamates (8) are the most potent and efficacious

  已合成了五种衍生自N-（氯羰基）异氰酸酯的化合物（4-9），并评估了它们在抑制胆固醇喂养的大鼠中抑制酰基辅酶A：胆固醇O-酰基转移酶的能力和降低血浆胆固醇水平的能力。结构活性关系表明，亚氨基二羧酸盐（6和7）和氧羰基硫代氨基甲酸盐（8）是最有效和有效的系列。在这些系列中，2,6-二异丙基苯基和链长在6至14个碳原子之间的脂肪族烷基的组合在体外和体内均具有良好的活性。另外，需要氢供体来维持良好的体外活性，并且在这些系列中中心氮上的酸性质子似乎对体内活性很重要。

表征谱图