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

• ChemBase ID: 19348
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(=O)n(c(cc(c1)O)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c(C)cc(cc1=O)O
• InChI: InChI=1S/C10H13NO4/c1-7-5-8(12)6-9(13)11(7)4-2-3-10(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)
• InChIKey: WGBSTJVDAMNUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 685862-22-0
• MDL Number: MFCD05256482
• PubChem SID: 160982655
• PubChem CID: 54692231

CALCULATED PROPERTIES

• Acid pKa: 4.3485007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.132125
• LogD (pH = 7.4): -2.8873231
• Log P: 0.04725436
• Molar Refractivity: 56.1924 cm^3
• Polarizability: 20.362818 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds