3-amino-7-chloro-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 234642
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1(c(=O)c2c(nc1C)cc(cc2)Cl)N
• Canonical SMILES: Clc1ccc2c(c1)nc(n(c2=O)N)C
• InChI: InChI=1S/C9H8ClN3O/c1-5-12-8-4-6(10)2-3-7(8)9(14)13(5)11/h2-4H,11H2,1H3
• InChIKey: GINCQOASZXXVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-chloro-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-7-chloro-2-methylquinazolin-4-one
• Synonyms: 3-amino-7-chloro-2-methylquinazolin-4(3H)-one

Database IDs

• CAS Number: 90537-62-5
• MDL Number: MFCD06335749
• PubChem SID: 164290552
• PubChem CID: 2117530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0802258
• LogD (pH = 7.4): 1.0809996
• Log P: 1.0810095
• Molar Refractivity: 56.6788 cm^3
• Polarizability: 20.16869 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%