4-chloro-6,7-dimethoxy-2-phenylquinazoline

• ChemBase ID: 250696
• Molecular Formular: C16H13ClN2O2
• Molecular Mass: 300.73962
• Monoisotopic Mass: 300.06655535
• SMILES: n1c(nc2c(c1Cl)cc(c(c2)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)Cl)c1ccccc1
• InChI: InChI=1S/C16H13ClN2O2/c1-20-13-8-11-12(9-14(13)21-2)18-16(19-15(11)17)10-6-4-3-5-7-10/h3-9H,1-2H3
• InChIKey: NXUAKKINLOJPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6,7-dimethoxy-2-phenylquinazoline
• IUPAC Traditional name: 4-chloro-6,7-dimethoxy-2-phenylquinazoline
• Synonyms: 4-chloro-6,7-dimethoxy-2-phenylquinazoline

Database IDs

• CAS Number: 221697-86-5
• MDL Number: MFCD07352321
• PubChem SID: 164306606
• PubChem CID: 7131387

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.251398
• LogD (pH = 7.4): 4.251464
• Log P: 4.251465
• Molar Refractivity: 93.0041 cm^3
• Polarizability: 33.299164 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 4.312

Product Information

• Purity: 95%