甲酰胺-13C-15N | 285977-74-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 甲酰胺-13C-15N
• 中文别名: 苯酚,3,5-二甲基-4-(2-丙炔-1-氧基)-；甲酰胺-13C,15N
• 英文名称: [13C,15N]formamide
• 英文别名: Formamide-13C,15N；(15N)azanylformaldehyde
• CAS: 285977-74-4
• 化学式: CH₃NO
• 分子量: 47.0232
• InChiKey: ZHNUHDYFZUAESO-ZDOIIHCHSA-N

物化性质

• 熔点：
  2-3 °C (lit.)
• 沸点：
  210 °C (lit.)
• 密度：
  1.183 g/mL at 25 °C
• 闪点：
  150 °C

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  43.1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险品标志：
  T
• 安全说明：
  S45,S53
• 危险类别码：
  R61
• WGK Germany：
  1

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Formamide-13C,15N
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. : 285977-74-4
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
Reproductive toxicity (Category 1B), H360D
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
R61
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
H360D May damage the unborn child.
Precautionary statement(s)
P201 Obtain special instructions before use.
P308 + P313 IF exposed or concerned: Get medical advice/ attention.
Supplemental Hazard none
Statements
Restricted to professional users.
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Chemical characterization : Isotopically labeled
Formula : 13CH315NO
Molecular Weight : 47,03 g/mol
CAS-No. : 285977-74-4
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
Formamide-13C,15N Included in the Candidate List of Substances of Very High Concern (SVHC)
according to Regulation (EC) No. 1907/2006 (REACH)
CAS-No. 285977-74-4 Repr. 1B; H360D <= 100 %
Index-No. 616-052-00-8
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
Formamide-13C,15N Included in the Candidate List of Substances of Very High Concern (SVHC)
according to Regulation (EC) No. 1907/2006 (REACH)
CAS-No. 285977-74-4 T, Repr.Cat.2, R61 <= 100 %
Index-No. 616-052-00-8
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
Flush eyes with water as a precaution.
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 breathing vapours, mist or gas. Ensure adequate ventilation.
Evacuate personnel to safe areas.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Soak up with inert absorbent material and dispose of as hazardous waste. 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 exposure - obtain special instructions before use.Avoid inhalation of vapour or mist.
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. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Store under inert gas. hygroscopic
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
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.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
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
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. 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: clear, liquid
Colour: colourless
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 2 - 3 °C - lit.
point
f) Initial boiling point and 210 °C - lit.
boiling range
g) Flash point 150 °C - closed cup
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 1,183 g/mL at 25 °C1,183 g/cm3 at 25 °C
n) Water solubility no data available
o) Partition coefficient: n- no data available
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
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
no data available
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
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
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
Presumed human reproductive toxicant
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
Gastrointestinal disturbance, 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.
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

制备方法与用途

甘氨酸-13C、15N是含有13C和15N标记的甲酰胺[1]。甲酰胺是由甲酸衍生而来的酰胺，常被用作多种离子化合物的溶剂。

反应信息

• 作为反应物：
  描述：

  安息香精油 、 甲酰胺-13C-15N 反应 3.0h， 生成 2-13C-1,3-15N-4,5-diphenylimidazole
  参考文献：
  名称：

  13C,15N-标记的咪唑衍生物的光敏氧化

  摘要：

  开发了在五元环的不同位置具有同位素标记的咪唑的有效合成。我们对同位素标记的咪唑衍生物的光敏氧化进行了详细的机理研究。在 2-H，N1-H 咪唑的光氧化中观察到了一种新产品 CO(2)，但在 2-取代的咪唑中没有观察到。CO(2) 的碳来源于咪唑的 2C。如 18O 实验所示，CO(2) 的两个氧原子主要来自一分子氧。在同位素标记的咪唑的光敏氧化过程中，通过低温 NMR 检测到瞬态中间体。在不同温度和时间下对 13C NMR 的定量分析将一种中间体的形成与另一种中间体的损失联系起来，从而允许建立瞬态中间体的完全分解途径。单线态氧与 4,5-二苯基咪唑通过 [4 + 2] 环加成反应形成 2,5-内过氧化物，加热后分解为氢过氧化物。一个途径中的氢过氧化物失水形成咪唑酮 7，后者水解为羟基咪唑-2-酮 11。在另一途径中，氢过氧化物重排为二醇 8。通过打开和重新关闭五-，二醇重排为氨基甲酸酯 9。成员环。9

  DOI：

  10.1021/ja012253d
• 作为产物：
  描述：

  甲酸-13C 在 尿素-15N2 作用下， 反应 4.0h， 生成 甲酰胺-13C-15N
  参考文献：
  名称：

  13C,15N-标记的咪唑衍生物的光敏氧化

  摘要：

  开发了在五元环的不同位置具有同位素标记的咪唑的有效合成。我们对同位素标记的咪唑衍生物的光敏氧化进行了详细的机理研究。在 2-H，N1-H 咪唑的光氧化中观察到了一种新产品 CO(2)，但在 2-取代的咪唑中没有观察到。CO(2) 的碳来源于咪唑的 2C。如 18O 实验所示，CO(2) 的两个氧原子主要来自一分子氧。在同位素标记的咪唑的光敏氧化过程中，通过低温 NMR 检测到瞬态中间体。在不同温度和时间下对 13C NMR 的定量分析将一种中间体的形成与另一种中间体的损失联系起来，从而允许建立瞬态中间体的完全分解途径。单线态氧与 4,5-二苯基咪唑通过 [4 + 2] 环加成反应形成 2,5-内过氧化物，加热后分解为氢过氧化物。一个途径中的氢过氧化物失水形成咪唑酮 7，后者水解为羟基咪唑-2-酮 11。在另一途径中，氢过氧化物重排为二醇 8。通过打开和重新关闭五-，二醇重排为氨基甲酸酯 9。成员环。9

  DOI：

  10.1021/ja012253d

文献信息

• Synthesis of [14C]-, [13C4]-, and [13C4,15N2]- 5-amino-4-iodopyrimidine
  作者：Bachir Latli、Paul-James Jones、Dhileepkumar Krishnamurthy、Chris H. Senanayake

  DOI：10.1002/jlcr.1477

  日期：2008.1

  5-Amino-4-iodopyrimidine labeled with either carbon-14 or with the stable isotopes carbon-13 and nitrogen-15 was prepared starting from commercially available labeled diethylmalonate and formamide. This compound is a useful intermediate for carbon–nitrogen and carbon–carbon bond formations. Copyright © 2008 John Wiley & Sons, Ltd

  由市售标记的丙二酸二乙酯和甲酰胺开始制备用碳14或用稳定同位素碳13和氮15标记的5-氨基-4-碘嘧啶。该化合物是碳-氮和碳-碳键形成的有用中间体。版权所有 © 2008 约翰·威利父子有限公司
• Biosynthesis of Vitamin B₁ in Yeast. Derivation of the Pyrimidine Unit from Pyridoxine and Histidine. Intermediacy of Urocanic Acid
  作者：Johannes Zeidler、Brian G. Sayer、Ian D. Spenser

  DOI：10.1021/ja030261j

  日期：2003.10.1

  Incorporation studies with 13C-, 15N-, and 2H-labeled substrates, followed by NMR analysis, show that the pyrimidine unit of thiamin (Vitamin B1) originates from a C5N fragment, derived from C-2',2,N,C-6,5,5' of pyridoxol (Vitamin B6) and an N-C-N fragment derived from L-histidine. Urocanic acid serves as an intermediate on the route of the N-C-N fragment of histidine into the thiamin pyrimidine.

  使用 13C-、15N- 和 2H-标记的底物进行掺入研究，然后进行 NMR 分析，结果表明硫胺素（维生素 B1）的嘧啶单元源自 C-2',2,N,C- 的 C5N 片段吡哆醇（维生素 B6）的 6,5,5' 和 L-组氨酸衍生的 NCN 片段。尿烷酸在组氨酸的 NCN 片段进入硫胺嘧啶的途径中充当中间体。
• Synthesis of a 13C,15N labeled imidazole and characterization of the 2,5-endoperoxide and its decomposition
  作者：Ping Kang、Christopher S Foote

  DOI：10.1016/s0040-4039(00)01731-7

  日期：2000.12

  A synthesis of C-13, N-15 labeled imidazoles was developed which allows the direct detection of a transient 2,5-endoperoxide at -100 degreesC. The endoperoxide was thoroughly characterized by H-1,C-13 and N-15 NMR. Upon warming, the endoperoxide decomposes via a series of transient intermediates to (CO2)-C-13 and 1,2-diphenyl-ethanediimine. (C) 2000 Elsevier Science Ltd. All rights reserved.
• Photosensitized Oxidation of ¹³C,¹⁵N-Labeled Imidazole Derivatives
  作者：Ping Kang、Christopher S. Foote

  DOI：10.1021/ja012253d

  日期：2002.8.1

  rearranges to a carbamate 9 by opening and reclosing the five-membered ring. 9 decomposes to CO(2) and benzil diimine. A labile NH in the imidazole is crucial for the decomposition of the initially formed endoperoxide, otherwise the endoperoxide decomposes to regenerate starting material. Many similarities exist between the photooxidations of imidazole and guanosine in organic solvent, suggesting that the two

  开发了在五元环的不同位置具有同位素标记的咪唑的有效合成。我们对同位素标记的咪唑衍生物的光敏氧化进行了详细的机理研究。在 2-H，N1-H 咪唑的光氧化中观察到了一种新产品 CO(2)，但在 2-取代的咪唑中没有观察到。CO(2) 的碳来源于咪唑的 2C。如 18O 实验所示，CO(2) 的两个氧原子主要来自一分子氧。在同位素标记的咪唑的光敏氧化过程中，通过低温 NMR 检测到瞬态中间体。在不同温度和时间下对 13C NMR 的定量分析将一种中间体的形成与另一种中间体的损失联系起来，从而允许建立瞬态中间体的完全分解途径。单线态氧与 4,5-二苯基咪唑通过 [4 + 2] 环加成反应形成 2,5-内过氧化物，加热后分解为氢过氧化物。一个途径中的氢过氧化物失水形成咪唑酮 7，后者水解为羟基咪唑-2-酮 11。在另一途径中，氢过氧化物重排为二醇 8。通过打开和重新关闭五-，二醇重排为氨基甲酸酯 9。成员环。9