6-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 44641
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(c(=O)[nH]c(C2CC2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc([nH]c1=O)C1CC1
• InChI: InChI=1S/C9H9NO3/c11-8-6(9(12)13)3-4-7(10-8)5-1-2-5/h3-5H,1-2H2,(H,10,11)(H,12,13)
• InChIKey: PZTXDGOCNORAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 6-Cyclopropyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD11841034
• PubChem SID: 162049404
• PubChem CID: 36995565

CALCULATED PROPERTIES

• Acid pKa: 4.006276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2735103
• LogD (pH = 7.4): -2.9255474
• Log P: 0.22994702
• Molar Refractivity: 47.1321 cm^3
• Polarizability: 17.1543 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

Product Information

• Purity: >95%