3-amino-N-(pyridin-2-yl)propanamide dihydrochloride

• ChemBase ID: 124356
• Molecular Formular: C8H13Cl2N3O
• Molecular Mass: 238.11432
• Monoisotopic Mass: 237.04356741
• SMILES: N(C(=O)CCN)c1ncccc1.Cl.Cl
• Canonical SMILES: NCCC(=O)Nc1ccccn1.Cl.Cl
• InChI: InChI=1S/C8H11N3O.2ClH/c9-5-4-8(12)11-7-3-1-2-6-10-7;;/h1-3,6H,4-5,9H2,(H,10,11,12);2*1H
• InChIKey: JUDNGRBRIVIGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(pyridin-2-yl)propanamide dihydrochloride
• IUPAC Traditional name: 3-amino-N-(pyridin-2-yl)propanamide dihydrochloride
• Synonyms: 3-amino-N-pyridin-2-ylpropanamide dihydrochloride; 3-amino-N-(pyridin-2-yl)propanamide dihydrochloride

Database IDs

• MDL Number: MFCD11505436
• PubChem SID: 162218709
• PubChem CID: 42938253

CALCULATED PROPERTIES

• Acid pKa: 12.082897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0477974
• LogD (pH = 7.4): -1.8107102
• Log P: -0.09937582
• Molar Refractivity: 47.1367 cm^3
• Polarizability: 17.68174 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): -0.073

Product Information

• Purity: 95%
• Salt Data: 2 HCl