2-chloroquinazoline-4-carboxylic acid

• ChemBase ID: 803784
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: c1ccc2nc(nc(c2c1)C(=O)O)Cl
• Canonical SMILES: Clc1nc2ccccc2c(n1)C(=O)O
• InChI: InChI=1S/C9H5ClN2O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h1-4H,(H,13,14)
• InChIKey: FPZJKAIFJVJOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.371278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26187044
• LogD (pH = 7.4): -1.0329925
• Log P: 2.377046
• Molar Refractivity: 51.1833 cm^3
• Polarizability: 20.410522 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%