4-chloro-7-methoxyquinazoline

• ChemBase ID: 289252
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: COc1cc2ncnc(Cl)c2cc1
• Canonical SMILES: COc1ccc2c(c1)ncnc2Cl
• InChI: InChI=1S/C9H7ClN2O/c1-13-6-2-3-7-8(4-6)11-5-12-9(7)10/h2-5H,1H3
• InChIKey: GUQZHZBMDPEBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-methoxyquinazoline
• IUPAC Traditional name: 4-chloro-7-methoxyquinazoline
• Synonyms: 4-Chloro-7-methoxyquinazoline

Database IDs

• CAS Number: 55496-52-1
• PubChem SID: 180674783
• PubChem CID: 18925078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.091583
• LogD (pH = 7.4): 2.0916128
• Log P: 2.091613
• Molar Refractivity: 51.1298 cm^3
• Polarizability: 20.502502 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%