苯妥英-D10 | 65854-97-9

• 物质功能分类: 分析化学 - 分析试剂 - 离子色谱试剂
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 中文名称: 苯妥英-D10
• 中文别名: 苯妥英D1
• 英文名称: [(2)H10]phenytoin
• 英文别名: 5,5-bis-pentadeuteriophenyl-imidazolidine-2,4-dione；5,5-Diphenyl-D10-hydantoin；5,5-bis(2,3,4,5,6-pentadeuteriophenyl)imidazolidine-2,4-dione
• CAS: 65854-97-9
• 化学式: C₁₅H₁₂N₂O₂
• 分子量: 262.193
• InChiKey: CXOFVDLJLONNDW-LHNTUAQVSA-N

物化性质

• 熔点：
  295-297°C
• 闪点：
  9℃
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  58.2
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险品标志：
  F,T
• 安全说明：
  S16,S36/37,S45,S7
• 危险类别码：
  R11,R23/24/25,R39/23/24/25
• WGK Germany：
  1
• 储存条件：
  | 冰箱 |

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Phenytoin-D10
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 [EU-GHS/CLP]
Flammable liquids (Category 2)
Acute toxicity, Oral (Category 3)
Acute toxicity, Inhalation (Category 3)
Acute toxicity, Dermal (Category 3)
Specific target organ toxicity - single exposure (Category 1)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Highly flammable. Toxic by inhalation, in contact with skin and if swallowed. Toxic: danger of very serious
irreversible effects through inhalation, in contact with skin and if swallowed.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H225 Highly flammable liquid and vapour.
H301 + H311 + H331 Toxic if swallowed, in contact with skin or if inhaled
H370 Causes damage to organs.
Precautionary statement(s)
P210 Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P260 Do not breathe dust/ fume/ gas/ mist/ vapours/ spray.
P280 Wear protective gloves/ protective clothing.
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
P311 Call a POISON CENTER or doctor/ physician.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R11 Highly flammable.
R23/24/25 Toxic by inhalation, in contact with skin and if swallowed.
R39/23/24/25 Toxic: danger of very serious irreversible effects through inhalation, in
contact with skin and if swallowed.
S-phrase(s)
S7 Keep container tightly closed.
S16 Keep away from sources of ignition - No smoking.
S36/37 Wear suitable protective clothing and gloves.
S45 In case of accident or if you feel unwell, seek medical advice immediately
(show the label where possible).
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Mixtures
Component Classification Concentration
Methanol
CAS-No. 67-56-1 Flam. Liq. 2; Acute Tox. 3; 50 - 100 %
EC-No. 200-659-6 STOT SE 1; H225, H301 +
Index-No. 603-001-00-X H311 + H331, H370
Registration number 01-2119433307-44-XXXX F, T, R11 - R23/24/25 -
R39/23/24/25
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
Flush eyes with water as a precaution.
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
Methyl alcohol may be fatal or cause blindness if swallowed., Cannot be made non-poisonous., Effects due
to ingestion may include:, Nausea, Headache, Vomiting, Gastrointestinal disturbance, Dizziness,
Weakness, Confusion.
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
no data available
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 vapors, 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.
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.
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
Recommended storage temperature: -20 °C
Specific end use(s)
no data available

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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).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: liquid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and 64 - 65 °C at 1,013 hPa
boiling range
g) Flash point 9,7 °C - closed cup
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower Upper explosion limit: 36 %(V)
flammability or Lower explosion limit: 6 %(V)
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density 0,791 g/cm3 at 20 °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
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
Heat, flames and sparks. Extremes of temperature and direct sunlight.
Incompatible materials
Acids, Oxidizing agents, Alkali metals, Strong oxidizing agents, Strong acids, Acid chlorides, Acid
anhydrides, Reducing agents, Strong reducing agents, Phosphorus halides
Hazardous decomposition products
Other decomposition products - no data available

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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 sensitization
no data available
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
Potential health effects
Inhalation Toxic if inhaled. May cause respiratory tract irritation.
Ingestion Toxic if swallowed.
Skin Toxic if absorbed through skin. May cause skin irritation.
Eyes
May cause eye irritation.
Signs and Symptoms of Exposure
Methyl alcohol may be fatal or cause blindness if swallowed., Cannot be made non-poisonous., Effects due
to ingestion may include:, Nausea, Headache, Vomiting, Gastrointestinal disturbance, Dizziness,
Weakness, Confusion.
Additional Information
RTECS: Not available

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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
no data available
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.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: 1230 IMDG: 1230 IATA: 1230
UN proper shipping name
ADR/RID: METHANOL, SOLUTION
IMDG: METHANOL, SOLUTION
IATA: Methanol, SOLUTION
Transport hazard class(es)
ADR/RID: 3 (6.1) IMDG: 3 (6.1) IATA: 3 (6.1)
Packaging group
ADR/RID: II IMDG: II IATA: II
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
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

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Section 16. OTHER INFORMATION
Text of H-code(s) and R-phrase(s) mentioned in Section 3
Acute Tox. Acute toxicity
Flam. Liq. Flammable liquids
H225 Highly flammable liquid and vapour.
H301 + H311 + Toxic if swallowed, in contact with skin or if inhaled
H331
H370 Causes damage to organs.
STOT SE Specific target organ toxicity - single exposure
F Highly flammable
T Toxic
R11 Highly flammable.
R23/24/25 Toxic by inhalation, in contact with skin and if swallowed.
R39/23/24/25 Toxic: danger of very serious irreversible effects through inhalation, in contact with
skin and if swallowed.
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  苯妥英-D10 生成 5-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)imidazolidine-2,4-dione
  参考文献：
  名称：

  用于多次给药方案中苯妥英钠生物利用度研究的稳定同位素方法学

  摘要：

  使用高灵敏度和特异性的气相色谱-质谱（GC-MS），确定仅静脉内施用少量稳定同位素标记的苯妥英钠（DPH-d10）所产生的血浆浓度，以获得有关在以下条件下准确清除率值的信息使用未标记的苯妥英钠（DPH-d0）达到的稳态条件。在加药间隔期间，通过GC-MS同时跟踪DPH-d10浓度和DPH-d0的时间过程，以DPH-d5作为内标。本发明的稳定同位素方法为估计患者口服苯妥英钠剂量的绝对生物利用度提供了优势，同时继续进行正常治疗且未撤回治疗。

  DOI：

  10.1002/jps.2600740503
• 作为产物：
  描述：

  苯妥英 在 platinum on carbon 、 氢气 、 重水 作用下， 反应 24.0h， 以100%的产率得到苯妥英-D10
  参考文献：
  名称：

  Synthesis of deuterium-labelled drugs by hydrogen-deuterium (H-D) exchange using heterogeneous catalysis

  摘要：

  通过 Pd/C、Pt/C 或/和 Rh/C 催化的氢-氘交换反应，在合成后将多种氘掺入到药物中，例如茶碱、咖啡因、丙戊酰胺、苯妥英和甲氧苄啶。在氢气存在下使用氧化氘作为氘源的中性条件。本研究为高氘化药物的制备提供了简便的方法，这些药物有望用作长效药物以及代谢研究和母体药物定量分析的内标。

  DOI：

  10.1002/jlcr.1848

文献信息

• Composition pharmaceutique comprenant un dérivé de diphénylhydantoine, dérivés mis en oeuvre et leur préparation
  申请人：REGION WALLONNE représentée par le Ministre des Technologies nouvelles de la region wallonne

  公开号：EP0015038A1

  公开（公告）日：1980-09-03

  Composition pharmaceutique, en particulier psychotrope, comprenant, comme constituant actif, une phénylhydantoïne deutériée répondant à la formule générale dans laquelle les radicaux R1 sont identiques ou différents et représentent un atome d'hydrogène ou un groupe méthyle, R, représente un groupe éthyle ou un groupe phényle substitué ou non, deutérié ou non, R3 représente un atome d'hydrogène ou d'halogène ou un radical alkyle, linéaire ou ramifié, comprenant de 1 à 4 atmes de carbone, un radical alcoxy, linéaire ou ramifié, comprenant de 1 à 4 atomes decarbone, un radical trifluorométhyle, hydroxy, nitro ou amino, X représente un groupement oxo, thio ou méthylène et x représente un nombre entier compris entre 1 et 5, un de ses énantiomères, ou un de ses sels avec une base physiologiquement acceptable, en combinaison avec un véhicule pharmaceutique acceptable. Les (R,S), (R) et (S) -5- (paradeutérophényl) -5-phénylhydantoïne et leurs procédés de préparation.

  药物组合物，特别是精神药物组合物，其活性成分包括通式相应的氘代苯海因 含有 1 至 4 个碳原子的基团、三氟甲基、羟基、硝基或氨基，X 代表氧代、硫代或亚甲基，x 代表 1 至 5 之间的整数，其对映体之一，或其与生理上可接受的碱的盐之一，与可接受的药物载体结合使用。 (R,S)、(R)和(S)-5-(氘代苯基)-5-苯基海因及其制备工艺。
• Moustafa; El-Emam; Subbagh, Arzneimittel-Forschung/Drug Research, 1990, vol. 40, # 10, p. 1076 - 1078
  作者：Moustafa、El-Emam、Subbagh、Sharaf El-Din

  DOI：——

  日期：——
• Klumpp, Douglas A.; Yeung, Ka Yeun; Prakash, G. K. Surya, Synlett, 1998, # 8, p. 918 - 920
  作者：Klumpp, Douglas A.、Yeung, Ka Yeun、Prakash, G. K. Surya、Olah, George A.

  DOI：——

  日期：——