3-amino-N-(5-methylpyridin-2-yl)propanamide

• ChemBase ID: 266747
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: N(C(=O)CCN)c1ncc(cc1)C
• Canonical SMILES: NCCC(=O)Nc1ccc(cn1)C
• InChI: InChI=1S/C9H13N3O/c1-7-2-3-8(11-6-7)12-9(13)4-5-10/h2-3,6H,4-5,10H2,1H3,(H,11,12,13)
• InChIKey: IARIRGFUMANBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(5-methylpyridin-2-yl)propanamide
• IUPAC Traditional name: 3-amino-N-(5-methylpyridin-2-yl)propanamide
• Synonyms: 3-amino-N-(5-methylpyridin-2-yl)propanamide

Database IDs

• MDL Number: MFCD11128573
• PubChem SID: 164322657
• PubChem CID: 28375770

CALCULATED PROPERTIES

• Acid pKa: 12.200172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5580263
• LogD (pH = 7.4): -1.297612
• Log P: 0.41404557
• Molar Refractivity: 52.1779 cm^3
• Polarizability: 19.444796 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.426

Product Information

• Purity: 95%