2-amino-7-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 60750
• Molecular Formular: C14H12ClN3O
• Molecular Mass: 273.71758
• Monoisotopic Mass: 273.0668897
• SMILES: c12c(nc(nc2)N)CC(CC1=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CC(=O)c2c(C1)nc(nc2)N
• InChI: InChI=1S/C14H12ClN3O/c15-10-3-1-8(2-4-10)9-5-12-11(13(19)6-9)7-17-14(16)18-12/h1-4,7,9H,5-6H2,(H2,16,17,18)
• InChIKey: KLGSQPHEMZCRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-amino-7-(4-chlorophenyl)-7,8-dihydro-6H-quinazolin-5-one
• Synonyms: 2-Amino-7-(4-chlorophenyl)-7,8-dihydroquinazolin-5(6H)-one

Database IDs

• MDL Number: MFCD01946043
• PubChem SID: 162026491
• PubChem CID: 2772371

CALCULATED PROPERTIES

• Acid pKa: 15.475663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1061237
• LogD (pH = 7.4): 2.1062565
• Log P: 2.1062582
• Molar Refractivity: 74.662 cm^3
• Polarizability: 27.841465 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false