2-(3-amino-2-oxo-1,2-dihydropyridin-1-yl)acetic acid hydrochloride

• ChemBase ID: 243245
• Molecular Formular: C7H9ClN2O3
• Molecular Mass: 204.61096
• Monoisotopic Mass: 204.03016984
• SMILES: n1(c(=O)c(ccc1)N)CC(=O)O.Cl
• Canonical SMILES: Nc1cccn(c1=O)CC(=O)O.Cl
• InChI: InChI=1S/C7H8N2O3.ClH/c8-5-2-1-3-9(7(5)12)4-6(10)11;/h1-3H,4,8H2,(H,10,11);1H
• InChIKey: KJYOAQRPJZPJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-2-oxo-1,2-dihydropyridin-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: (3-amino-2-oxopyridin-1-yl)acetic acid hydrochloride
• Synonyms: 2-(3-amino-2-oxo-1,2-dihydropyridin-1-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22628357
• PubChem SID: 164299155
• PubChem CID: 71757205

CALCULATED PROPERTIES

• Acid pKa: 3.8206623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8486786
• LogD (pH = 7.4): -4.4187107
• Log P: -1.165484
• Molar Refractivity: 42.6515 cm^3
• Polarizability: 15.3824005 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.95

Product Information

• Purity: 95%