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

• ChemBase ID: 799259
• Molecular Formular: C9H14Cl2N2O
• Molecular Mass: 237.12626
• Monoisotopic Mass: 236.04831844
• SMILES: Cl.Cl.C(=O)(CCCN)c1cnccc1
• Canonical SMILES: NCCCC(=O)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C9H12N2O.2ClH/c10-5-1-4-9(12)8-3-2-6-11-7-8;;/h2-3,6-7H,1,4-5,10H2;2*1H
• InChIKey: NIGIIOXUSYLDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(pyridin-3-yl)butan-1-one dihydrochloride
• IUPAC Traditional name: 4-amino-1-(pyridin-3-yl)butan-1-one dihydrochloride
• Synonyms: 4-Amino-1-pyridin-3-yl-butan-1-one dihydrochloride

Database IDs

• CAS Number: 1187930-07-9

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

Product Information

• Purity: 96%