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

• ChemBase ID: 246993
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1(c(=O)c(ccc1)C)CC(=O)O
• Canonical SMILES: Cc1cccn(c1=O)CC(=O)O
• InChI: InChI=1S/C8H9NO3/c1-6-3-2-4-9(8(6)12)5-7(10)11/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: CIJDGSBMVPUFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11901686
• PubChem SID: 164302903
• PubChem CID: 39103283

CALCULATED PROPERTIES

• Acid pKa: 3.9051845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4866267
• LogD (pH = 7.4): -3.0968332
• Log P: 0.114071764
• Molar Refractivity: 43.3837 cm^3
• Polarizability: 16.03812 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.276

Product Information

• Purity: 95%