4-(methylamino)-1-(pyridin-3-yl)butan-1-one dihydrochloride

• ChemBase ID: 71210
• Molecular Formular: C10H16Cl2N2O
• Molecular Mass: 251.15284
• Monoisotopic Mass: 250.0639685
• SMILES: C(=O)(CCCNC)c1cnccc1.Cl.Cl
• Canonical SMILES: CNCCCC(=O)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C10H14N2O.2ClH/c1-11-6-3-5-10(13)9-4-2-7-12-8-9;;/h2,4,7-8,11H,3,5-6H2,1H3;2*1H
• InChIKey: MFQNPOXUAKSUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-1-(pyridin-3-yl)butan-1-one dihydrochloride
• IUPAC Traditional name: pseudooxynicotine dihydrochloride
• Synonyms: 4-(Methylamino)-1-(pyridin-3-yl)-butan-1-one dihydrochloride

Database IDs

• CAS Number: 66093-90-1
• PubChem SID: 162036812
• PubChem CID: 53412069

CALCULATED PROPERTIES

• Acid pKa: 15.8441105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8900373
• LogD (pH = 7.4): -2.374458
• Log P: 0.3473454
• Molar Refractivity: 51.8926 cm^3
• Polarizability: 20.216673 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false