2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid

• ChemBase ID: 30415
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: n1(c(=O)cc(cc1C)O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)cc(cc1=O)O
• InChI: InChI=1S/C8H9NO4/c1-5-2-6(10)3-7(11)9(5)4-8(12)13/h2-3,10H,4H2,1H3,(H,12,13)
• InChIKey: JLGJWODOUODIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid
• IUPAC Traditional name: (4-hydroxy-2-methyl-6-oxopyridin-1-yl)acetic acid
• Synonyms: 2-(4-hydroxy-6-methyl-2-oxopyridin-1(2H)-yl)acetic acid; (4-Hydroxy-6-methyl-2-oxo-2H-pyridin-1-yl)-acetic acid; 2-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD08758459
• PubChem SID: 160993722
• PubChem CID: 54676123

CALCULATED PROPERTIES

• Acid pKa: 3.7195623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2584546
• LogD (pH = 7.4): -3.7861383
• Log P: -0.47841957
• Molar Refractivity: 46.738 cm^3
• Polarizability: 16.723381 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 0.139

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%