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| CAS No.: | 13908-93-5 |
|---|---|
| Name: | 1-(2-fluoroethyl)-3-cyclohexyl-1-nitrosourea |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H16 F N3 O2 |
| Molecular Weight: | 217.243 |
| Synonyms: | Urea,3-cyclohexyl-1-(2-fluoroethyl)-1-nitroso- (8CI);1-(2-Fluoroethyl)-1-nitroso-3-(cyclohexyl)urea; 1-(2-Fluoroethyl)-3-cyclohexyl-1-nitrosourea;3-Cyclohexyl 1-(2-fluoroethyl)-1-nitrosourea; NSC 87974 |
| Density: | 1.3g/cm3 |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Safety: | Poison by ingestion, intravenous, intraperitoneal and subcutaneous routes. Mutation data reported. Many N-nitroso compounds are carcinogens. When heated to decomposition it emits very toxic fumes of F− and NOx. See also N-NITROSO COMPOUNDS. |
| PSA: | 61.77000 |
| LogP: | 2.37250 |
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Chemistry
Molecule structure of Cyclohexyl fluoroethyl nitrosourea (CAS NO.13908-93-5):
IUPAC Name: 3-Cyclohexyl-1-(2-fluoroethyl)-1-nitrosourea
Molecular Weight: 217.240643 g/mol
Molecular Formula: C9H16FN3O2
Density: 1.3 g/cm3
Index of Refraction: 1.55
Molar Refractivity: 53.11 cm3
Molar Volume: 166.6 cm3
Polarizability: 21.05×10-24 cm3
Surface Tension: 45.2 dyne/cm
XLogP3: 2.6
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 3
Tautomer Count: 2
Exact Mass: 217.122655
MonoIsotopic Mass: 217.122655
Topological Polar Surface Area: 61.8
Heavy Atom Count: 15
Complexity: 219
Canonical SMILES: C1CCC(CC1)NC(=O)N(CCF)N=O
InChI: InChI=1S/C9H16FN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
InChIKey: SIJUHDYJDHLNLY-UHFFFAOYSA-N
Classification Code of Cyclohexyl fluoroethyl nitrosourea (CAS NO.13908-93-5): Drug / Therapeutic Agent; Mutation data
Toxicity Data With Reference
| 1. | orl-rat LD50:18,500 µg/kg | TXAPA9 Toxicology and Applied Pharmacology. 10 (1967),397. | ||
| 2. | ivn-rat LD50:12 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 10 (1967),397. | ||
| 3. | orl-mus LD50:111 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 10 (1967),397. | ||
| 4. | ipr-mus LD10:34 mg/kg | CNREA8 Cancer Research. 34 (1974),194. | ||
| 5. | scu-mus LD50:25,210 µg/kg | NCISP* National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program, Bethesda, MD 20205 JAN86 . | ||
| 6. | ivn-mus LD50:51 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 10 (1967),397. |
Safety Profile
Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. Many N-nitroso compounds are carcinogens. When heated to decomposition it emits very toxic fumes of F− and NOx. See also N-NITROSO COMPOUNDS.
Specification
Cyclohexyl fluoroethyl nitrosourea (CAS NO.13908-93-5) is also named as 1-(2-Fluoroethyl)-3-cyclohexyl-1-nitrosourea ;
1-Fluoroethyl-3-cyclohexyl-1-nitrosourea ; 3-Cyclohexyl-1-(2-fluoroethyl)-1-nitrosourea ; AI3-52782 ; BRN 2853014 ; CFNU ; FCNU ; N'-Cyclohexyl-N-(2-fluoroethyl)-N-nitrosourea ; NSC 87,974 ; SRI 2619 ; Urea, 3-cyclohexyl-1-(2-fluoroethyl)-1-nitroso- ; Urea, N'-cyclohexyl-N-(2-fluoroethyl)-N-nitroso- (9CI) .