4-chloro-8-methoxyquinazoline

• ChemBase ID: 67751
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1cnc(c2cccc(c12)OC)Cl
• Canonical SMILES: COc1cccc2c1ncnc2Cl
• InChI: InChI=1S/C9H7ClN2O/c1-13-7-4-2-3-6-8(7)11-5-12-9(6)10/h2-5H,1H3
• InChIKey: BIGSOYZPKXOBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-methoxyquinazoline
• IUPAC Traditional name: 4-chloro-8-methoxyquinazoline
• Synonyms: 4-Chloro-8-methoxyquinazoline

Database IDs

• CAS Number: 154288-09-2
• MDL Number: MFCD09954869
• PubChem SID: 162033486
• PubChem CID: 10262052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0916128
• LogD (pH = 7.4): 2.091613
• Log P: 2.091613
• Molar Refractivity: 51.1298 cm^3
• Polarizability: 20.508402 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%