6-(2-methylpropyl)-2-oxo-1,2-dihydropyridine-4-carboxylic acid

• ChemBase ID: 227993
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(cc([nH]c(=O)c1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1cc(cc(=O)[nH]1)C(=O)O)C
• InChI: InChI=1S/C10H13NO3/c1-6(2)3-8-4-7(10(13)14)5-9(12)11-8/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: QQAKUTQSHWHIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylpropyl)-2-oxo-1,2-dihydropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methylpropyl)-6-oxo-1H-pyridine-4-carboxylic acid

Database IDs

• PubChem SID: 164283903
• PubChem CID: 71668602

CALCULATED PROPERTIES

• Acid pKa: 3.868725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7277551
• LogD (pH = 7.4): -2.3214
• Log P: 0.90809864
• Molar Refractivity: 53.5372 cm^3
• Polarizability: 19.693323 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds