CAS 13909-09-6|semustine|司莫司汀|3-(2-chloroethyl)-1-(4-methylcyclohexyl)-3-nitrosourea|Semustine|Methyl-CCNU|N-(2-氯乙基)-N′-(4-甲基环己基)-N-亚硝脲

Molecular Formula

C₁₀H₁₈ClN₃O₂

Molecular Mass

247.72182

Exact Mass

247.10875451

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

Canonic Smiles

ClCCN(C(=O)NC1CCC(CC1)C)N=O

Isomeric Smiles

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

JChem

Acid pKa

13.398404

H Acceptors

H Donor

LogD (pH = 5.5)

2.444456

LogD (pH = 7.4)

2.4444556

Log P

2.444456

Molar Refractivity

63.1992

Polarizability

23.741993

Polar Surface Area

61.77

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

Commercial Catalog

IUPAC Traditional name

semustine

IUPAC name

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

Synonyms

司莫司汀SemustineMethyl-CCNUN-(2-氯乙基)-N′-(4-甲基环己基)-N-亚硝脲

MDL Number

MFCD00133811

CAS Number

13909-09-6

PubChem SID

24899584162227643

GHS Signal Word

Danger

RID/ADR

UN 2811 6.1/PG 2

Risk Statements

45-46-23/24/25-36/37/38

Safety Statements

53-22-26-36/37/39-45

UN Number

2811

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), categories 1,2,3

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

European Hazard Symbols

Toxic (T)

GHS Precautionary statements

P201-P261-P264-P280-P301+P310-P305+P351+P338

RTECS

YS5000000

GHS Hazard statements

H300-H311-H315-H319-H331-H335-H350-H360

Hazard Class

6.1

Personal Protective Equipment

Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Packing Group

German water hazard class

No Data Available

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Sigma Aldrich

S4026

Application
Commonly used in pharmacological studies involving:
• Nutrient-sensitized screening for drugs that shift the energy metabolism from mitchondrial respiration to glycolysis1
• CEOP regimen with semustine used as induction chemotherapy in patients with lymphoma2
• Investigations into its use for chemotherapy3,4

No Data Available

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