nitroso(pentyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 175500
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: c1cncc(c1)CN(CCCCC)N=O
• Canonical SMILES: CCCCCN(Cc1cccnc1)N=O
• InChI: InChI=1S/C11H17N3O/c1-2-3-4-8-14(13-15)10-11-6-5-7-12-9-11/h5-7,9H,2-4,8,10H2,1H3
• InChIKey: UALWODOTRBXTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitroso(pentyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: nitroso(pentyl)(pyridin-3-ylmethyl)amine
• Synonyms: N-Nitroso-N-pentyl-3-pyridinemethanamine, NNPA; N'-Nitrosopentyl-(3-picolyl)amine

Database IDs

• CAS Number: 124521-15-9
• PubChem SID: 164231410
• PubChem CID: 5057710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2428987
• LogD (pH = 7.4): 2.3128924
• Log P: 2.313882
• Molar Refractivity: 60.9808 cm^3
• Polarizability: 22.940826 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Yellow Oil
• Boiling Point: 108-110°C/0.2mm

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Temperature/Air Sensitive

DETAILS

Toronto Research Chemicals - N545000

Internal standard for the determination of tobacco specific nitrosamines by gas chromatography.

REFERENCES

• Speigelhalder, B., et al.: Beitrage zur Tabakforschung Int'l., 14, 3, 135 (1989)