4-amino-N-(pyridin-3-yl)butanamide dihydrochloride

• ChemBase ID: 121057
• Molecular Formular: C9H15Cl2N3O
• Molecular Mass: 252.1409
• Monoisotopic Mass: 251.05921748
• SMILES: C(=O)(Nc1cnccc1)CCCN.Cl.Cl
• Canonical SMILES: NCCCC(=O)Nc1cccnc1.Cl.Cl
• InChI: InChI=1S/C9H13N3O.2ClH/c10-5-1-4-9(13)12-8-3-2-6-11-7-8;;/h2-3,6-7H,1,4-5,10H2,(H,12,13);2*1H
• InChIKey: IMPBZMYDPHQDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(pyridin-3-yl)butanamide dihydrochloride
• IUPAC Traditional name: 4-amino-N-(pyridin-3-yl)butanamide dihydrochloride
• Synonyms: 4-amino-N-(pyridin-3-yl)butanamide dihydrochloride

Database IDs

• PubChem SID: 162215410
• PubChem CID: 71308045

CALCULATED PROPERTIES

• Acid pKa: 12.7165985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4520493
• LogD (pH = 7.4): -2.8636556
• Log P: -0.40517214
• Molar Refractivity: 51.5782 cm^3
• Polarizability: 19.51854 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl