3-amino-N-(6-methylpyridin-2-yl)propanamide

• ChemBase ID: 265119
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: N(c1nc(ccc1)C)C(=O)CCN
• Canonical SMILES: Cc1cccc(n1)NC(=O)CCN
• InChI: InChI=1S/C9H13N3O/c1-7-3-2-4-8(11-7)12-9(13)5-6-10/h2-4H,5-6,10H2,1H3,(H,11,12,13)
• InChIKey: YWJXVJLAWFNQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(6-methylpyridin-2-yl)propanamide
• IUPAC Traditional name: 3-amino-N-(6-methylpyridin-2-yl)propanamide
• Synonyms: 3-amino-N-(6-methylpyridin-2-yl)propanamide

Database IDs

• MDL Number: MFCD09723892
• PubChem SID: 164321029
• PubChem CID: 22690060

CALCULATED PROPERTIES

• Acid pKa: 12.089191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.977785
• LogD (pH = 7.4): -1.680201
• Log P: 0.03199435
• Molar Refractivity: 51.7282 cm^3
• Polarizability: 19.445372 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 106°C
• Hydrophobicity(logP): 0.426

Product Information

• Purity: 95%