2-(4-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid

• ChemBase ID: 50900
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1(c(=O)cc(cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(cc1=O)C
• InChI: InChI=1S/C8H9NO3/c1-6-2-3-9(5-8(11)12)7(10)4-6/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: TTYWNTQPYNNGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid
• IUPAC Traditional name: (4-methyl-2-oxopyridin-1-yl)acetic acid
• Synonyms: (4-Methyl-2-oxo-2H-pyridin-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD06011113
• PubChem SID: 162055663
• PubChem CID: 651661

CALCULATED PROPERTIES

• Acid pKa: 3.9051867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6388139
• LogD (pH = 7.4): -3.2490213
• Log P: -0.038117453
• Molar Refractivity: 43.3086 cm^3
• Polarizability: 16.03812 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false