quinazoline-6-carboxylic acid

• ChemBase ID: 63225
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c12ccc(cc1cncn2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)cncn2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)6-1-2-8-7(3-6)4-10-5-11-8/h1-5H,(H,12,13)
• InChIKey: WWABBFPTGJZEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazoline-6-carboxylic acid
• IUPAC Traditional name: quinazoline-6-carboxylic acid
• Synonyms: 6-Quinazolinecarboxylic acid

Database IDs

• CAS Number: 676326-53-7
• MDL Number: MFCD11520386
• PubChem SID: 162028964
• PubChem CID: 23130441

CALCULATED PROPERTIES

• Acid pKa: 4.0399985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39072564
• LogD (pH = 7.4): -2.0543873
• Log P: 1.0826454
• Molar Refractivity: 46.0567 cm^3
• Polarizability: 18.376177 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%