2-chloroquinazoline-4-carbaldehyde

• ChemBase ID: 803783
• Molecular Formular: C9H5ClN2O
• Molecular Mass: 192.6018
• Monoisotopic Mass: 192.00904047
• SMILES: c1ccc2nc(nc(c2c1)C=O)Cl
• Canonical SMILES: O=Cc1nc(Cl)nc2c1cccc2
• InChI: InChI=1S/C9H5ClN2O/c10-9-11-7-4-2-1-3-6(7)8(5-13)12-9/h1-5H
• InChIKey: RZBMMIFLNWXRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinazoline-4-carbaldehyde
• IUPAC Traditional name: 2-chloroquinazoline-4-carbaldehyde
• Synonyms: 2-CHLOROQUINAZOLINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 944903-02-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7206583
• LogD (pH = 7.4): 2.7206583
• Log P: 2.7206583
• Molar Refractivity: 50.4979 cm^3
• Polarizability: 19.950693 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%