quinazoline-4-carboxylic acid

• ChemBase ID: 804584
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1ccc2ncnc(c2c1)C(=O)O
• Canonical SMILES: OC(=O)c1ncnc2c1cccc2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H,12,13)
• InChIKey: UGTWMWCZTAKZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazoline-4-carboxylic acid
• IUPAC Traditional name: quinazoline-4-carboxylic acid
• Synonyms: QUINAZOLINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 16499-51-7

CALCULATED PROPERTIES

• Acid pKa: 3.5095994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59224546
• LogD (pH = 7.4): -1.9269637
• Log P: 1.4684957
• Molar Refractivity: 45.6847 cm^3
• Polarizability: 18.389639 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%