4-oxo-3,4-dihydroquinazoline-2-carboxylic acid

• ChemBase ID: 24825
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C9H6N2O3/c12-8-5-3-1-2-4-6(5)10-7(11-8)9(13)14/h1-4H,(H,13,14)(H,10,11,12)
• InChIKey: KVXWXOHXKMKMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3,4-dihydroquinazoline-2-carboxylic acid
• IUPAC Traditional name: 4-oxo-3H-quinazoline-2-carboxylic acid
• Synonyms: 4-Oxo-3,4-dihydroquinazoline-2-carboxylic acid

Database IDs

• CAS Number: 29113-34-6
• MDL Number: MFCD02059339
• PubChem SID: 160988132
• PubChem CID: 293297

CALCULATED PROPERTIES

• Acid pKa: 2.5388496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1236248
• LogD (pH = 7.4): -2.7713122
• Log P: 0.7330347
• Molar Refractivity: 49.1848 cm^3
• Polarizability: 17.432854 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false