quinazoline-2-carbaldehyde

• ChemBase ID: 802351
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: c1ccc2nc(ncc2c1)C=O
• Canonical SMILES: O=Cc1ncc2c(n1)cccc2
• InChI: InChI=1S/C9H6N2O/c12-6-9-10-5-7-3-1-2-4-8(7)11-9/h1-6H
• InChIKey: YIYRXCXJFKZQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazoline-2-carbaldehyde
• IUPAC Traditional name: quinazoline-2-carbaldehyde
• Synonyms: QUINAZOLINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.224165
• LogD (pH = 7.4): 2.224184
• Log P: 2.2241843
• Molar Refractivity: 45.0322 cm^3
• Polarizability: 17.972132 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%