2-oxo-1,2-dihydroquinazoline-4-carboxylic acid

• ChemBase ID: 52673
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c12c([nH]c(=O)nc1C(=O)O)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(n1)C(=O)O
• InChI: InChI=1S/C9H6N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H,(H,12,13)(H,10,11,14)
• InChIKey: JMRRYHBZGAQICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydroquinazoline-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-1H-quinazoline-4-carboxylic acid
• Synonyms: 2-Oxo-1,2-dihydroquinazoline-4-carboxylic acid; 2-OXO-1,2-DIHYDRO-QUINAZOLINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 99066-77-0
• MDL Number: MFCD00578120; MFCD20502951
• PubChem SID: 162057436
• PubChem CID: 541947

CALCULATED PROPERTIES

• Acid pKa: 2.3610866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.016878
• LogD (pH = 7.4): -2.5427403
• Log P: 0.97410715
• Molar Refractivity: 48.7525 cm^3
• Polarizability: 17.62624 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

Product Information

• Purity: 95%; 98%