4-chloro-5-methoxyquinazoline

• ChemBase ID: 247878
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c12c(ncnc1cccc2OC)Cl
• Canonical SMILES: COc1cccc2c1c(Cl)ncn2
• InChI: InChI=1S/C9H7ClN2O/c1-13-7-4-2-3-6-8(7)9(10)12-5-11-6/h2-5H,1H3
• InChIKey: QKJXAHJHTGXCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 179246-14-1
• MDL Number: MFCD09264045
• PubChem SID: 164303788
• PubChem CID: 53439921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0915546
• LogD (pH = 7.4): 2.0916123
• Log P: 2.091613
• Molar Refractivity: 51.1298 cm^3
• Polarizability: 20.511988 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%; 98%