4-chloro-6-methoxyquinazoline

• ChemBase ID: 67574
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1cnc(c2cc(ccc12)OC)Cl
• Canonical SMILES: COc1ccc2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C9H7ClN2O/c1-13-6-2-3-8-7(4-6)9(10)12-5-11-8/h2-5H,1H3
• InChIKey: MREJJMASIQVOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxyquinazoline
• IUPAC Traditional name: 4-chloro-6-methoxyquinazoline
• Synonyms: 4-Chloro-6-methoxyquinazoline

Database IDs

• CAS Number: 50424-28-7
• MDL Number: MFCD06657615
• PubChem SID: 162033309
• PubChem CID: 11183174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0915983
• LogD (pH = 7.4): 2.091613
• Log P: 2.091613
• Molar Refractivity: 51.1298 cm^3
• Polarizability: 20.501755 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%