nitroso(pentyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 175499
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: c1cnc(cc1)CN(CCCCC)N=O
• Canonical SMILES: CCCCCN(Cc1ccccn1)N=O
• InChI: InChI=1S/C11H17N3O/c1-2-3-6-9-14(13-15)10-11-7-4-5-8-12-11/h4-5,7-8H,2-3,6,9-10H2,1H3
• InChIKey: SSGNCWJROPKVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitroso(pentyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: nitroso(pentyl)(pyridin-2-ylmethyl)amine
• Synonyms: N-Nitroso-N-pentyl-2-pyridinemethanamine; N'-Nitrosopentyl-(2-picolyl)amine

Database IDs

• CAS Number: 383417-48-9
• PubChem SID: 164231409
• PubChem CID: 5057709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3790767
• LogD (pH = 7.4): 2.3951447
• Log P: 2.395354
• Molar Refractivity: 60.4586 cm^3
• Polarizability: 22.941715 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Oil
• Boiling Point: 105°C/0.3mm

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N544990

N’-Nitrosopentylpicolyamine can be used as an internal standard for the determination of tobacco-specific nitrosamines using gas chromatography in combination with chemiluminescence detection.

REFERENCES

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