3-(4-aminophenyl)-2-methyl-3,4-dihydroquinazolin-4-one hydrochloride

• ChemBase ID: 23997
• Molecular Formular: C15H14ClN3O
• Molecular Mass: 287.74416
• Monoisotopic Mass: 287.08253976
• SMILES: n1(c2ccc(cc2)N)c(=O)c2c(nc1C)cccc2.Cl
• Canonical SMILES: Nc1ccc(cc1)n1c(C)nc2c(c1=O)cccc2.Cl
• InChI: InChI=1S/C15H13N3O.ClH/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(16)7-9-12;/h2-9H,16H2,1H3;1H
• InChIKey: MOIPIJDILYNUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-2-methyl-3,4-dihydroquinazolin-4-one hydrochloride
• IUPAC Traditional name: 3-(4-aminophenyl)-2-methylquinazolin-4-one hydrochloride
• Synonyms: 3-(4-Amino-phenyl)-2-methyl-3H-quinazolin-4-one hydrochloride

Database IDs

• MDL Number: MFCD09997584
• PubChem SID: 160987304
• PubChem CID: 12608145

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8229817
• LogD (pH = 7.4): 1.826109
• Log P: 1.8261491
• Molar Refractivity: 76.7646 cm^3
• Polarizability: 27.731886 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false