3-amino-N-(pyridin-3-yl)propanamide dihydrochloride

• ChemBase ID: 124215
• Molecular Formular: C8H13Cl2N3O
• Molecular Mass: 238.11432
• Monoisotopic Mass: 237.04356741
• SMILES: C(=O)(Nc1cnccc1)CCN.Cl.Cl
• Canonical SMILES: NCCC(=O)Nc1cccnc1.Cl.Cl
• InChI: InChI=1S/C8H11N3O.2ClH/c9-4-3-8(12)11-7-2-1-5-10-6-7;;/h1-2,5-6H,3-4,9H2,(H,11,12);2*1H
• InChIKey: XVJLSSKZHKUJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16294064
• PubChem SID: 162218568
• PubChem CID: 47002948

CALCULATED PROPERTIES

• Acid pKa: 12.673655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6564605
• LogD (pH = 7.4): -2.4053948
• Log P: -0.69383335
• Molar Refractivity: 46.8232 cm^3
• Polarizability: 17.679134 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -0.073

Product Information

• Purity: 95%
• Salt Data: 2 HCl