4-chloroquinazoline-2-carbaldehyde

• ChemBase ID: 803785
• Molecular Formular: C9H5ClN2O
• Molecular Mass: 192.6018
• Monoisotopic Mass: 192.00904047
• SMILES: c1ccc2nc(nc(c2c1)Cl)C=O
• Canonical SMILES: O=Cc1nc2ccccc2c(n1)Cl
• InChI: InChI=1S/C9H5ClN2O/c10-9-6-3-1-2-4-7(6)11-8(5-13)12-9/h1-5H
• InChIKey: HFNNDLMMAIHHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.081771
• LogD (pH = 7.4): 3.081772
• Log P: 3.0817723
• Molar Refractivity: 50.8983 cm^3
• Polarizability: 19.898441 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%