4-chloro-8-methylquinazoline

• ChemBase ID: 269726
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c12c(ncnc1Cl)c(ccc2)C
• Canonical SMILES: Cc1cccc2c1ncnc2Cl
• InChI: InChI=1S/C9H7ClN2/c1-6-3-2-4-7-8(6)11-5-12-9(7)10/h2-5H,1H3
• InChIKey: UTBDPFFXKANFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-methylquinazoline
• IUPAC Traditional name: 4-chloro-8-methylquinazoline
• Synonyms: 4-chloro-8-methylquinazoline

Database IDs

• CAS Number: 58421-80-0
• MDL Number: MFCD08457971
• PubChem SID: 164325636
• PubChem CID: 18185618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7626934
• LogD (pH = 7.4): 2.7627056
• Log P: 2.7627058
• Molar Refractivity: 49.7078 cm^3
• Polarizability: 19.756836 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.322

Product Information

• Purity: 95%; 95+%