碘代丙烷-D7 | 59012-23-6

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机碘化物
• 中文名称: 碘代丙烷-D7
• 中文别名: 1-碘代丙烷-d7
• 英文名称: (1-2H2,2-2H2,3-2H3)-iodopropane
• 英文别名: 1-iodo-heptadeuteriopropane；1-iodopropane-d₇；1-iodopropane-d7；iodopropane-d7；1,1,1,2,2,3,3-heptadeuterio-3-iodo-propane；d7-1-iodopropane；1,1,1,2,2,3,3-heptadeuterio-3-iodopropane
• CAS: 59012-23-6
• 化学式: C₃H₇I
• 分子量: 176.938
• InChiKey: PVWOIHVRPOBWPI-NCKGIQLSSA-N

物化性质

• 熔点：
  -101 °C(lit.)
• 沸点：
  101-102 °C(lit.)
• 密度：
  1.820 g/mL at 25 °C
• 闪点：
  44℃

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  4
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S16,S26,S36/37
• 危险类别码：
  R10
• WGK Germany：
  3
• 危险品运输编号：
  UN 2392 3/PG 3

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 1-Iodopropane-d7
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. : 59012-23-6
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
Flammable liquids (Category 3), H226
Acute toxicity, Inhalation (Category 3), H331
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
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
Xn Harmful R10, R20, R36/37/38
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)
H226 Flammable liquid and vapour.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H331 Toxic if inhaled.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P311 Call a POISON CENTER or doctor/ physician.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Chemical characterization : Isotopically labeled
Synonyms : Propyl-d7 iodide
Formula : C3D7I
Molecular Weight : 177,04 g/mol
CAS-No. : 59012-23-6
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
1-Iodopropane-d7
CAS-No. 59012-23-6 Flam. Liq. 3; Acute Tox. 3; <= 100 %
Skin Irrit. 2; Eye Irrit. 2; STOT
SE 3; H226, H315, H319,
H331, H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
1-Iodopropane-d7
CAS-No. 59012-23-6 Xn, R10 - R20 - R36/37/38 <= 100 %
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. Take victim immediately to hospital. 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
Do NOT induce vomiting. 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
For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large
fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or
spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of
water.
Special hazards arising from the substance or mixture
Carbon oxides, Hydrogen iodide
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
Use water spray to cool unopened containers.

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Remove
all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to form
explosive concentrations. Vapours can accumulate in low 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
Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
place in container for disposal according to local regulations (see section 13).
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 inhalation of vapour or mist.
Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
charge.
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
Light sensitive.
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
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face protection
Face shield and safety glasses 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
Complete suit protecting against chemicals, Flame retardant antistatic protective 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 characteristic
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: -101 °C - lit.
point
f) Initial boiling point and 101 - 102 °C - lit.
boiling range
g) Flash point 44 °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 57 hPa at 25 °C
l) Vapour density no data available
m) Relative density 1,82 g/cm3 at 25 °C
n) Water solubility 1,1 g/l at 20 °C
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 under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
May discolor on exposure to air and light.
Heat, flames and sparks.
Incompatible materials
Strong oxidizing agents, Strong bases, Alkali metals
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
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
Specific target organ toxicity - single exposure
May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
Symptoms of exposure may include burning sensation, coughing, wheezing, laryngitis, shortness of breath,
headache, nausea, and vomiting., 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
Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal
company. Contact a licensed professional waste disposal service to dispose of this material.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: 2392 IMDG: 2392 IATA: 2392
UN proper shipping name
ADR/RID: IODOPROPANES
IMDG: IODOPROPANES
IATA: Iodopropanes
Transport hazard class(es)
ADR/RID: 3 IMDG: 3 IATA: 3
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: yes IMDG Marine pollutant: yes 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：

  碘代丙烷-D7 、 (3,3-D2)propyne 在 lithium amide 作用下， 生成 <1,1,4,4,5,5,6,6,6-D9>-2-Hexin
  参考文献：
  名称：

  Hartge, Ulrich; Schrumpf, Gerd, Journal of Chemical Research, Miniprint, 1981, # 7, p. 2501 - 2517

  摘要：

  DOI：
• 作为产物：
  描述：

  七氘代正丙醇 在 氢碘酸 作用下， 反应 17.0h， 以26%的产率得到碘代丙烷-D7
  参考文献：
  名称：

  [EN] CYCLOPROPYL MODULATORS OF P2Y12 RECEPTOR
  [FR] MODULATEURS CYCLOPROPYLÉS DU RÉCEPTEUR P2Y12

  摘要：

  公开号：

  WO2011017108A3

文献信息

• Synthesis of specifically deuterated adenosine A1 antagonist: BG9928
  作者：Patrick R. Conlon、William F. Kiesman

  DOI：10.1002/jlcr.1237

  日期：2007.3.30

  BG9928, a high affinity adenosine A1 antagonist, is currently in Phase II clinical trials for the treatment of congestive heart failure. A deuterium-labeled version of the molecule was synthesized and used as a standard for in vivo pharmacokinetic and in vitro metabolism studies. The labeled form of 3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-bicyclo[2.2.2]oct-1-yl]-propionic acid (BG9928) was obtained in a convergent manner by joining two major building blocks: the specifically labeled heterocycle 5,6-diamino-1,3-dipropyl-1H-pyrimidine-2,4-dione (4) and the hemiester 4-(2-methoxycarbonyl-ethyl)-bicyclo[2.2.2]octane-1-carboxylic acid (10). Copyright © 2007 John Wiley & Sons, Ltd.

  BG9928是一种高亲和力腺苷A1拮抗剂，目前正针对充血性心力衰竭治疗进行II期临床试验。通过合成该分子的氘标版本，并将其作为体内药代动力学和体外代谢研究的标准。通过连接两个主要构建单元，具体标记的杂环5,6-二氨基-1,3-二丙基-1H-嘧啶-2,4-二酮（4）和半酯4-（2-甲氧羰基-乙基）-双环[2.2.2]辛烷-1-羧酸（10），以融合的方式得到了3- [4-（2,6-二氧-1,3-二丙基-2,3,6,7-四氢-1H-嘌呤-8-基）-双环[2.2.2]辛-1-基]丙酸（BG9928）的标记形式。版权所有©2007 John Wiley & Sons, Ltd。
• [EN] NOVEL 1 -ALKYL- 3 -HYDROXY- 3 -PHENYLAZETIDINE DERIVATIVES USEFUL AS MODULATORS OF CORTICAL CATECHOLAMINERGIC NEUROTRANSMISSION<br/>[FR] NOUVEAUX DÉRIVÉS DE 1-ALKYL-3-HYDROXY-3-PHÉNYLAZÉTIDINE UTILES EN TANT QUE MODULATEURS DE LA NEUROTRANSMISSION CATÉCHOLAMINERGIQUE CORTICALE
  申请人：NSAB AF NEUROSEARCH SWEDEN AB

  公开号：WO2010058020A1

  公开（公告）日：2010-05-27

  The present invention relates to novel 3-phenyl-azetidine derivatives, useful for modulating dopamine neurotransmission and extracellular levels of catecholamines, dopamine and norepinephrine, in cerebral cortical areas of the mammalian brain, and more specifically for the treatment of central nervous system disorders. In other aspects the invention relates to pharmaceutical compositions comprising the 3-phenyl-azetidine derivatives of the invention and to the use of these compounds for therapeutic applications. X is OH; R1 is F or Cl; R2 is H, F or Cl; and R3 is n-Pr, i-Pr, n-Bu, i-Bu, s-Bu or t-Bu.

  本发明涉及新型3-苯基-氮杂环丙烷衍生物，用于调节哺乳动物大脑的大脑皮层区域中多巴胺神经传导和儿茶酚胺、多巴胺和去甲肾上腺素的细胞外水平，更具体地用于治疗中枢神经系统疾病。在其他方面，本发明涉及包含本发明的3-苯基-氮杂环丙烷衍生物的药物组合物以及利用这些化合物进行治疗应用。X为OH；R1为F或Cl；R2为H、F或Cl；R3为n-Pr、i-Pr、n-Bu、i-Bu、s-Bu或t-Bu。
• NOVEL 1-ALKYL-3-HYDROXY-3-PHENYLAZETIDINE DERIVATIVES USEFUL AS MODULATORS OF CORTICAL CATECHOLAMINERGIC NEUROTRANSMISSION
  申请人：Sonesson Clas

  公开号：US20110257148A1

  公开（公告）日：2011-10-20

  The present invention relates to novel 3-phenyl-azetidine derivatives, useful for modulating dopamine neurotransmission and extracellular levels of catecholamines, dopamine and norepinephrine, in cerebral cortical areas of the mammalian brain, and more specifically for the treatment of central nervous system disorders. In other aspects the invention relates to pharmaceutical compositions comprising the 3-phenyl-azetidine derivatives of the invention and to the use of these compounds for therapeutic applications. X is OH; R 1 is F or Cl; R 2 is H, F or Cl; and R 3 is n-Pr, i-Pr, n-Bu, i-Bu, s-Bu or t-Bu.

  本发明涉及新颖的3-苯基-氮杂环丙烷衍生物，用于调节哺乳动物大脑的脑皮层区域中多巴胺神经传递和儿茶酚胺、多巴胺和去甲肾上腺素的细胞外水平，更具体地用于治疗中枢神经系统疾病。在其他方面，本发明涉及包含本发明的3-苯基-氮杂环丙烷衍生物的药物组合物，以及利用这些化合物进行治疗应用。其中，X为OH；R1为F或Cl；R2为H、F或Cl；R3为n-Pr、i-Pr、n-Bu、i-Bu、s-Bu或t-Bu。
• Synthesis of some deuterated dialkylaminoethyls as possible standards for the mass spectrometric monitoring of chemical warfare agents
  作者：Jakub Stýskala、Petr Cankař、Miroslav Soural、Petr Bednář、Karel Lemr

  DOI：10.1002/jlcr.1464

  日期：2008.1

  Deuterium-labelled derivatives of 2-(dialkylamino)ethanols, 2–(dialkylamino)ethyl chlorides and 2-(dialkylamino)ethanethiols have been prepared in which completely deuterated N-alkyls (Me, Et, n-Pr, iso-Pr) have been introduced as substituents. Such labelled derivatives are of great interest in mass spectrometry as standards for monitoring chemical warfare agents and their precursors. Copyright © 2008 John Wiley & Sons, Ltd.

  已制备2-(二烷基氨基)醇、2-(二烷基氨基)乙基氯和2-(二烷基氨基)乙硫醇的氘标记衍生物，其中完全氘代的N-烷基（甲基、乙基、正丙基、异丙基）被引入为取代基。这些标记衍生物在质谱分析中作为监测化学战剂及其前体的标准物具有重要意义。版权所有 © 2008 John Wiley & Sons, Ltd.
• Mechanistic diversity of the selective oxidations mediated by supported iron phthalocyanine complexes
  作者：Céline Pérollier、Corinne Pergrale-Mejean、Alexander B. Sorokin

  DOI：10.1039/b511231a

  日期：——

  Selective oxidations of (i) phenols and condensed aromatics to quinones and (ii) alkynes to α,β-acetylenic ketones mediated by supported iron phthalocyanine complexes exhibit very different mechanistic features as evidenced by 18O labelling and kinetic isotope effect studies.

  选择性氧化(i)酚类和凝聚芳烃为醌类，以及(ii)炔烃为α,β-炔酮，由支持的铁酞菁络合物介导，表现出非常不同的机理特征，这一点通过18O标记和动力学同位素效应研究得到了证实。