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

• ChemBase ID: 263167
• Molecular Formular: C9H15Cl2N3O
• Molecular Mass: 252.1409
• Monoisotopic Mass: 251.05921748
• SMILES: N(c1nc(ccc1)C)C(=O)CCN.Cl.Cl
• Canonical SMILES: NCCC(=O)Nc1cccc(n1)C.Cl.Cl
• InChI: InChI=1S/C9H13N3O.2ClH/c1-7-3-2-4-8(11-7)12-9(13)5-6-10;;/h2-4H,5-6,10H2,1H3,(H,11,12,13);2*1H
• InChIKey: YKWQLDJCCKXYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195994
• PubChem SID: 164319077
• PubChem CID: 45792261

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: 232 - 234°C
• Hydrophobicity(logP): 0.426

Product Information

• Purity: 95%