4-chloro-7-methylquinazoline

• ChemBase ID: 803782
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c1c(cc2ncnc(c2c1)Cl)C
• Canonical SMILES: Cc1ccc2c(c1)ncnc2Cl
• InChI: InChI=1S/C9H7ClN2/c1-6-2-3-7-8(4-6)11-5-12-9(7)10/h2-5H,1H3
• InChIKey: OCHWJELTXIZAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-methylquinazoline
• IUPAC Traditional name: 4-chloro-7-methylquinazoline
• Synonyms: 4-CHLORO-7-METHYLQUINAZOLINE

Database IDs

• CAS Number: 90272-83-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.762674
• LogD (pH = 7.4): 2.7627053
• Log P: 2.7627058
• Molar Refractivity: 49.7078 cm^3
• Polarizability: 19.756172 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%