3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid

• ChemBase ID: 19333
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: n1(c(=O)cc(cc1C)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(C)cc(cc1=O)O
• InChI: InChI=1S/C9H11NO4/c1-6-4-7(11)5-8(12)10(6)3-2-9(13)14/h4-5,11H,2-3H2,1H3,(H,13,14)
• InChIKey: QTULSHJBUBOZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-hydroxy-2-methyl-6-oxopyridin-1-yl)propanoic acid
• Synonyms: 3-(4-hydroxy-6-methyl-2-oxopyridin-1(2H)-yl)propanoic acid; 3-(4-hydroxy-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid; 3-(4-Hydroxy-6-methyl-2-oxo-2H-pyridin-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD08568507
• PubChem SID: 160982640
• PubChem CID: 54713301

CALCULATED PROPERTIES

• Acid pKa: 4.2408037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5216582
• LogD (pH = 7.4): -3.2553298
• Log P: -0.24140684
• Molar Refractivity: 51.4374 cm^3
• Polarizability: 18.540998 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.184

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds