硫代脲-13C | 113899-66-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫脲类
• 中文名称: 硫代脲-13C
• 英文名称: ¹³C-thiourea
• 英文别名: Thiourea-13C；diamino(113C)methanethione
• CAS: 113899-66-4
• 化学式: CH₄N₂S
• 分子量: 77.1112
• InChiKey: UMGDCJDMYOKAJW-OUBTZVSYSA-N

物化性质

• 熔点：
  170-176 °C (lit.)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，没有已知危险反应。应避免与强氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  4
• 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：
  84.1
• 氢给体数：
  2
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xn,N
• 安全说明：
  S22,S24,S36/37,S61
• 危险类别码：
  R51/53
• WGK Germany：
  3
• 危险品运输编号：
  UN 2811 6.1/PG 3

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Thiourea-13C
CAS-No. : 113899-66-4
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 [EU-GHS/CLP]
Skin sensitization (Category 1)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H317 May cause an allergic skin reaction.
Precautionary statement(s)
P280 Wear protective gloves.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R51/53 Toxic to aquatic organisms, may cause long-term adverse effects in the
aquatic environment.
S-phrase(s)
S22 Do not breathe dust.
S24 Avoid contact with skin.
S36/37 Wear suitable protective clothing and gloves.
S61 Avoid release to the environment. Refer to special instructions/ Safety
data sheets.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : 13CH4N2S
Molecular Weight : 77,11 g/mol
Component Concentration
Thiourea-13C
CAS-No. 113899-66-4 -

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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
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), Sulphur oxides
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 vapors, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
environment must be avoided.
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.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Store under inert gas. Hygroscopic.
Specific end uses
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
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
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, 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).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: crystalline
Colour: white
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 170 - 176 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation 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- no data available
octanol/water
p) Autoignition 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. Avoid moisture.
Incompatible materials
Strong oxidizing agents, Strong acids, Strong bases
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
May cause allergic skin reaction.
Germ cell mutagenicity
no data available
Carcinogenicity
This product is or contains a component that has been reported to be possibly carcinogenic based on its
IARC, ACGIH, NTP, or EPA classification.
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 May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
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
Toxic to aquatic life.

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. 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: 3077 IMDG: 3077 IATA: 3077
UN proper shipping name
ADR/RID: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (Thiourea-13C)
IMDG: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (Thiourea-13C)
IATA: Environmentally hazardous substance, solid, n.o.s. (Thiourea-13C)
Transport hazard class(es)
ADR/RID: 9 IMDG: 9 IATA: 9
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: yes IMDG Marine pollutant: yes IATA: yes
Special precautions for user
Further information
EHS-Mark required (ADR 2.2.9.1.10, IMDG code 2.10.3) for single packagings and combination
packagings containing inner packagings with Dangerous Goods > 5L for liquids or > 5kg for solids.

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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
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：

  硫代脲-13C 、 氰乙酸乙酯 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以71%的产率得到[2‑¹³C]‑6‑amino‑2‑thioxo‑2,3‑dihydropyrimidin‑4(3H)‑one
  参考文献：
  名称：

  化学酶促合成[2-1-13 C，7-15 N] -ATP进行RNA的简便NMR分析

  摘要：

  摘要 我们报告的[2-的有效化学-酶促合成13 C，7- 15 N] -腺苷5'-三磷酸聚合酶为基础的体外转录通过T7 RNA构建掺入块成RNA。这种原子特有的标记减轻了光谱拥挤，并简化了通过溶液NMR光谱分析大RNA的分析。通过二维和三维NMR实验证明了在61个核苷酸长的病毒RNA中探测腺苷C2和N7位点的应用。 图形摘要

  DOI：

  10.1007/s00706-020-02667-6

文献信息

• Biosynthesis of the antitumor antibiotic sparsomycin
  作者：Ronald J. Parry、Yan Li、Elizabeth Eudy Gomez

  DOI：10.1021/ja00041a007

  日期：1992.7

  The biosynthesis of the antitumor antibiotic sparsomycin (1) has been investigated by administration of isotopically labeled precursors to Streptomyces sparsogenes var. sparsogenes. These studies indicated that the dithioacetal moiety (2) of sparsomycin is derived from L-cysteine via the intermediacy of 5-methylcysteine and S-(methylthiomethyl)cysteine, with reduction of the carboxyl group of 5-(m

  已经通过向 Streptomyces sparsogenes var. 施用同位素标记的前体研究了抗肿瘤抗生素稀疏霉素 (1) 的生物合成。生成素。这些研究表明，稀疏霉素的二硫缩醛部分 (2) 是通过 5-甲基半胱氨酸和 S-(甲硫基甲基) 半胱氨酸的中间体从 L-半胱氨酸衍生而来的，5-(甲硫基甲基) 半胱氨酸的羧基在与尿嘧啶部分 (3)。对稀疏霉素尿嘧啶部分 (3) 来源的调查表明，它是通过一个涉及氨基酸两个环的侧链丢失和氧化开环的过程从 L-色氨酸中衍生出来的。yV-甲酰基邻氨基苯甲酸在该过程中的中间体被排除。
• NMR Chemical Exchange Measurements Reveal That <i>N</i>⁶-Methyladenosine Slows RNA Annealing
  作者：Honglue Shi、Bei Liu、Felix Nussbaumer、Atul Rangadurai、Christoph Kreutz、Hashim M. Al-Hashimi

  DOI：10.1021/jacs.9b10939

  日期：2019.12.26

  epitranscriptomic modification that plays important roles in many aspects of RNA metabolism. While m6A is thought to mainly function by recruiting reader proteins to specific RNA sites, the modification can also reshape RNA-protein and RNA-RNA interactions by altering RNA structure mainly by destabilizing base pairing. Little is known about how m6A and other epitranscriptomic modifications might affect

  N6-甲基腺苷 (m6A) 是一种丰富的表观转录组修饰，在 RNA 代谢的许多方面起着重要作用。虽然 m6A 被认为主要通过将阅读蛋白募集到特定的 RNA 位点来发挥作用，但这种修饰还可以通过主要通过破坏碱基配对来改变 RNA 结构来重塑 RNA-蛋白质和 RNA-RNA 相互作用。关于 m6A 和其他表观转录组修饰如何影响 RNA 折叠的动力学速率和其他对细胞活动也很重要的构象转变，我们知之甚少。在这里，我们使用 NMR R1ρ 弛豫分散和化学交换饱和转移来非侵入性地和位点特异性地测量核酸杂交动力学。该方法在两个 DNA 双链体上得到验证，然后应用于检查单个 m6A 如何改变两个 RNA 双链体中的杂交动力学。结果表明，m6A 对双链解离速率常数的影响最小，将 koff 改变了约 1 倍，但显着减慢了双链退火的速率，将 kon 降低了约 7 倍。对于在不同温度下的两种不同序列环境，无论是在
• 7-Deazapurine biosynthesis: NMR study of toyocamycin biosynthesis in Streptomyces rimosus using 2-13C-7-15N-adenine
  作者：Ugo Battaglia、Jed E. Long、Mark S. Searle、Christopher J. Moody

  DOI：10.1039/c0ob01054e

  日期：——

  mechanistic understanding of their biosynthesis is a longstanding problem. In particular, the obligatory loss of the N-7 nitrogen atom is puzzling, and in order to address this mechanistic conundrum a novel doubly labeled purine, [2-13C, 7-15N]-adenine, has been prepared and used as a biosynthetic precursor to toyocamycin in Streptomyces rimosus. NMR spectroscopy and mass spectrometry clearly showed

  尽管7-脱氮嘌呤是众所周知的，并且在超修饰RNA碱基中具有特征 奎宁，以及在一系列核苷抗生素（如丰卡霉素）中，对其生物合成的机理了解是一个长期存在的问题。特别地，N-7的氮原子的强制性损失是令人费解，并且为了解决这个难题机理的新的双标记的嘌呤，[2- 13 C，7- 15 N] -腺嘌呤，已经制备并用作一种生物合成的前霉素的链霉菌。NMR谱和质谱测定清楚地显示的掺入13 C，但损失15 N的产生的toyocamycin。
• Synthesis of [1′,2′,5′,2-13C4]-2′-Deoxy-D-adenosine by a Chemoenzymatic Strategy to Enable Labelling of Any of the 215 Carbon-13 and Nitrogen-15 Isotopomers
  作者：Niels Ouwerkerk、Jacques van Boom、Johan Lugtenburg、Jan Raap

  DOI：10.1002/1099-0690(200207)2002:14<2356::aid-ejoc2356>3.0.co;2-s

  日期：2002.7

  cost, each of the steps was optimised to convert the commercially available and isotopically highly enriched (99%) synthons (acetaldehyde, acetic acid, ammonia, benzylamine, formic acid, methylamine, potassium cyanide, potassium thiocyanate and sodium nitrite) as quantitatively as possible. (© Wiley-VCH Verlag GmbH, 69451 Weinheim, Germany, 2002)

  已选择酶促反式-N-糖基化作为将[13C1]-腺嘌呤与[13C3]-2-脱氧-D-核糖偶联的首选方法。标记腺嘌呤碱基的酶促戊糖基化是在两步/一锅反应中实现的，从标记在糖环中的胸苷开始，而不是在胸腺嘧啶碱基处。这种胸苷磷酸化酶催化（TP 催化）和嘌呤核苷磷酸化酶催化（PNP 催化）转氨反应的效率通过所得 [1',2',5', 2-13C4]-2'-脱氧-D-腺苷。为了验证腺嘌呤和糖中的所有碳和氮位置以及位置组合都可以以最低成本被 13C 和 15N 取代，每个步骤都经过优化，以尽可能定量地转化市售和同位素高度富集 (99%) 的合成子（乙醛、乙酸、氨、苄胺、甲酸、甲胺、氰化钾、硫氰酸钾和亚硝酸钠）。(© Wiley-VCH Verlag GmbH, 69451 Weinheim, Germany, 2002)
• Rapid and efficient synthesis of stable isotope labeled [¹³C₄, D₄]-5-(hydroxymethyl)thiazole: versatile building block for biologically interesting compounds
  作者：Ronghui Lin、Rhys Salter、Yong Gong

  DOI：10.1002/jlcr.1576

  日期：2009.4

  5-(Hydroxymethyl)thiazole is a versatile building block for many biologically active compounds. A rapid and efficient four-step synthesis of its stable isotope labeled counterpart with four 13C and four deuterium atoms in 32% total yield is reported. Condensation of [13C2]-chloro acetic acid with [13C]-thiourea gave [13C3]-2,4-thiazolidinedione. Reaction of [13C3]-2,4-thiazolidinedione with phosphorus oxybromide and [13C, D]-DMF (Me2N13CDO) produced [13C4, D]-2,4-dibromo-thiazole-5-carboxaldehyde. The resultant aldehyde was then reduced by sodium borodeuteride to [13C4, D2]-(2,4-dibromo-thiazol-5-yl)-methanol. Catalytic deuteration of [13C4, D2]-(2,4-dibromo-thiazol-5-yl)-methanol by palladium black with deuterium gas at 1 atm pressure and room temperature produced completely de-brominated [13C4, D4]-5-(hydroxymethyl)thiazole. De-bromination of the 2,4-dibromothiazole by the catalysis of palladium black provides a simple and convenient synthetic method for the stable isotope labeled and potentially radioactive isotope labeled thiazole compounds. Copyright © 2009 John Wiley & Sons, Ltd.

  5-(羟甲基)噻唑是许多生物活性化合物的通用构件。本研究通过四个步骤快速高效地合成了含有四个 13C 原子和四个氘原子的稳定同位素标记对应物，总产率为 32%。13C2]-氯乙酸与[13C]-硫脲缩合得到[13C3]-2,4-噻唑烷二酮。[13C3]-2,4-噻唑烷二酮与氧溴化磷和[13C, D]-DMF (Me2N13CDO) 反应生成了[13C4, D]-2,4-二溴-噻唑-5-甲醛。生成的醛随后被硼氘化钠还原成 [13C4，D2]-（2,4-二溴-噻唑-5-基）-甲醇。在 1 个大气压和室温下，钯黑用氘气催化[13C4, D2]-(2,4-二溴-噻唑-5-基)-甲醇脱氘，生成完全脱溴的[13C4, D4]-5-(羟甲基)噻唑。在钯黑的催化作用下，2,4-二溴噻唑的脱溴反应为稳定同位素标记和潜在放射性同位素标记的噻唑化合物提供了一种简单方便的合成方法。Copyright © 2009 John Wiley & Sons, Ltd. 版权所有。