6-tert-butyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 18890
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(c(=O)[nH]c(cc1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc([nH]c1=O)C(C)(C)C
• InChI: InChI=1S/C10H13NO3/c1-10(2,3)7-5-4-6(9(13)14)8(12)11-7/h4-5H,1-3H3,(H,11,12)(H,13,14)
• InChIKey: XXHBAJHDIJJBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-tert-butyl-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 6-tert-Butyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445700
• PubChem SID: 160982197
• PubChem CID: 13543671

CALCULATED PROPERTIES

• Acid pKa: 4.275314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17601134
• LogD (pH = 7.4): -1.9091908
• Log P: 1.0716738
• Molar Refractivity: 53.3324 cm^3
• Polarizability: 19.693323 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false