methyl(nitroso)pentylamine

• ChemBase ID: 87886
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: N(CCCCC)(N=O)C
• Canonical SMILES: CCCCCN(N=O)C
• InChI: InChI=1S/C6H14N2O/c1-3-4-5-6-8(2)7-9/h3-6H2,1-2H3
• InChIKey: KSFCDINBDBFFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(nitroso)pentylamine
• IUPAC Traditional name: methyl-n-amylnitrosamine
• Synonyms: N-Nitrosomethylamylamine; Nitrosomethylpentylamine; N-Nitrosomethyl-n-amylamine; N-Amyl-N-methylnitrosamine; Methyl-n-amylnitrosamine

Database IDs

• CAS Number: 13256-07-0
• MDL Number: MFCD00869711
• PubChem SID: 162074926
• PubChem CID: 25805
• CHEMBL: 352469
• Chemspider ID: 24041
• MeSH Name: N-amyl-N-methylnitrosamine
• Wikipedia Title: Methyl-n-amylnitrosamine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8064557
• LogD (pH = 7.4): 1.8070736
• Log P: 1.8070815
• Molar Refractivity: 38.5251 cm^3
• Polarizability: 14.25424 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether
• Apperance: Yellow Viscous Liquid; Yellow, transparent liquid
• Boiling Point: 45-47°C
• Partition Coefficient: 1.542

Safety Information

• Storage Condition: Refrigerator

DETAILS

Apollo Scientific Ltd - OR3650T

A potent esophageal carcinogen

Toronto Research Chemicals - A636500

A potent esophageal carcinogen.

REFERENCES

• Chen, S., et al.: Drug Metab. Disposition, 29, 1221 (2001)
• Tsukamoto, T., et al.: J. Toxicol. Pathol., 18, 121 (2001)