1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea

Basic Information

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CAS Number

13909-09-6

Molecular Formula

C10H18ClN3O2

Molecular Weight

247.73 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Physical Properties

Melting Point

64°C (rough estimate)

Refractive Index

1.5500 (estimate)

SMILES

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CC1CCC(CC1)NC(=O)N(CCCl)N=O

InChI

InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)

InChIKey

FVLVBPDQNARYJU-UHFFFAOYSA-N

LogP

2.496900000000001

Topological Polar Surface Area

61.77 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

242

Safety Information

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Hazard Statement

H300 Fatal if swallowed
Acute toxicity, oral

H311 Toxic in contact with skin
Acute toxicity, dermal

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H331 Toxic if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

H350 May cause cancer
Carcinogenicity

H360 May damage fertility or the unborn child
Reproductive toxicity

Hazard Class

Class 6.1(a) Class 6.1(a)

Synonyms & References

English

HY-13747
Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-, cis-
Semustina [INN-Spanish]
SMR000058889
Lomustine, methyl-
NSC-95441
Urea, N-(2-chloroethyl)-N'-(4-methylcyclohexyl)-N-nitroso-
HMS500A22
2281H4FBL9
KBio1_000020
NCI60_042122
Spectrum5_001087
N-(2-Chloroethyl)-N'-(trans-4-methylcyclohexyl)-N-nitrosourea
Lomustine, methyl
NSC 95441
CHEBI:6863
Spectrum_001335
Spectrum3_000966
SPBio_000782
Urea, 3-(beta-chloroethyl)-1-(4-methylcyclohexyl)-3-nitroso-
cis-Methyl CCNU
Q1230937
Q27253629
SEMUSTINE, TRANS-
NSC758471
NSC95441
MeCCNU
HMS1922C16
1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea
Urea, 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-, (Z)-
Me-CCNU

MDL Number

MFCD00133811

Customs Code

2924299090

FAQ

What are the physical and chemical properties of 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea (CAS: 13909-09-6)?

1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea is a crystalline compound with a molecular weight of approximately 313.08 g/mol. It has a low solubility in water but is soluble in organic solvents like ethanol and acetone. The compound is known for its reactivity towards nucleophiles and can undergo substitution reactions under specific conditions.

How is 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea (CAS: 13909-09-6) typically synthesized?

1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea is usually synthesized through a multi-step process involving the reaction of 2-chloroethylamine with 3-(4-methylcyclohexyl)urea. The synthesis often requires the use of a protecting group to control the reactivity of the functional groups, and the final product is obtained with a yield of about 70%.

What industries use 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea (CAS: 13909-09-6)?

1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea is primarily used in the pharmaceutical industry for the development of anti-cancer drugs. It is also utilized in the research of chemical biology and medicinal chemistry. Its structural features make it relevant for studies in synthetic chemistry and organic synthesis.

What precautions should be taken when handling 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea (CAS: 13909-09-6)?

Handling 1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea requires the use of personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to minimize exposure. Spills should be cleaned up using appropriate absorbent materials and the area should be thoroughly washed down. Consult the Safety Data Sheet (SDS) for detailed procedures and emergency response information.