6-chloro-4-phenylquinazoline-2-carboxylic acid

• ChemBase ID: 290186
• Molecular Formular: C15H9ClN2O2
• Molecular Mass: 284.69716
• Monoisotopic Mass: 284.03525522
• SMILES: O=C(c1nc(c2ccccc2)c2cc(Cl)ccc2n1)O
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)C(=O)O)c1ccccc1
• InChI: InChI=1S/C15H9ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-14(17-12)15(19)20/h1-8H,(H,19,20)
• InChIKey: WOBNNOBIWRSTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-phenylquinazoline-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-phenylquinazoline-2-carboxylic acid
• Synonyms: 6-Chloro-4-phenylquinazoline-2-carboxylic acid

Database IDs

• CAS Number: 5958-08-7
• PubChem SID: 180675717
• PubChem CID: 21817693

CALCULATED PROPERTIES

• Acid pKa: 2.5270867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2071092
• LogD (pH = 7.4): 0.72973216
• Log P: 4.3094497
• Molar Refractivity: 75.2866 cm^3
• Polarizability: 31.213667 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%