4-amino-1-(pyridin-3-yl)butan-1-one; methane

• ChemBase ID: 160468
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1ccncc1C(=O)CCCN.C
• Canonical SMILES: NCCCC(=O)c1cccnc1.C
• InChI: InChI=1S/C9H12N2O.CH4/c10-5-1-4-9(12)8-3-2-6-11-7-8;/h2-3,6-7H,1,4-5,10H2;1H4
• InChIKey: RUAHXHQJAPTBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(pyridin-3-yl)butan-1-one; methane
• IUPAC Traditional name: 4-amino-1-(pyridin-3-yl)butan-1-one; methane
• Synonyms: 4-Amino-1-(3-pyridinyl)-1-butanone Dihydrochloride

Database IDs

• PubChem SID: 162254603
• PubChem CID: 71313349

CALCULATED PROPERTIES

• Acid pKa: 15.877828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1029384
• LogD (pH = 7.4): -2.3898575
• Log P: -0.08523499
• Molar Refractivity: 47.118 cm^3
• Polarizability: 18.373703 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Yellow Solid
• Melting Point: 180-190°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A628990

A metabolite of 4-(Methyl-nitrosamino)-1-(3-pyridyl)-1-butanone.