4-chloroquinazoline-2-carboxylic acid

• ChemBase ID: 803786
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: c1ccc2nc(nc(c2c1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nc2ccccc2c(n1)Cl
• InChI: InChI=1S/C9H5ClN2O2/c10-7-5-3-1-2-4-6(5)11-8(12-7)9(13)14/h1-4H,(H,13,14)
• InChIKey: OGLKQPWFJFBTKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroquinazoline-2-carboxylic acid
• IUPAC Traditional name: 4-chloroquinazoline-2-carboxylic acid
• Synonyms: 4-CHLOROQUINAZOLINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 944902-14-1

CALCULATED PROPERTIES

• Acid pKa: 2.2622843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5594784
• LogD (pH = 7.4): -1.0215323
• Log P: 2.5587819
• Molar Refractivity: 51.5837 cm^3
• Polarizability: 20.360386 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%