quinazoline-4-carbaldehyde

• ChemBase ID: 803788
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: c1ccc2ncnc(c2c1)C=O
• Canonical SMILES: O=Cc1ncnc2c1cccc2
• InChI: InChI=1S/C9H6N2O/c12-5-9-7-3-1-2-4-8(7)10-6-11-9/h1-6H
• InChIKey: MYLYYMIQPIWMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazoline-4-carbaldehyde
• IUPAC Traditional name: quinazoline-4-carbaldehyde
• Synonyms: QUINAZOLINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 933747-26-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8120992
• LogD (pH = 7.4): 1.8121079
• Log P: 1.812108
• Molar Refractivity: 44.9993 cm^3
• Polarizability: 17.970238 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%