4-chloro-5-methylquinazoline

• ChemBase ID: 269727
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c12c(ncnc1cccc2C)Cl
• Canonical SMILES: Cc1cccc2c1c(Cl)ncn2
• InChI: InChI=1S/C9H7ClN2/c1-6-3-2-4-7-8(6)9(10)12-5-11-7/h2-5H,1H3
• InChIKey: WKUGOPBOTIQGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methylquinazoline
• IUPAC Traditional name: 4-chloro-5-methylquinazoline
• Synonyms: 4-chloro-5-methylquinazoline

Database IDs

• MDL Number: MFCD09998953
• PubChem SID: 164325637
• PubChem CID: 13495576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.762665
• LogD (pH = 7.4): 2.7627053
• Log P: 2.7627058
• Molar Refractivity: 49.7078 cm^3
• Polarizability: 19.757288 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.322

Product Information

• Purity: 95%