3-(2,4-dimethylphenyl)-2-hydrazinyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 248272
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: n1(c(nc2c(c1=O)cccc2)NN)c1c(cc(cc1)C)C
• Canonical SMILES: NNc1nc2ccccc2c(=O)n1c1ccc(cc1C)C
• InChI: InChI=1S/C16H16N4O/c1-10-7-8-14(11(2)9-10)20-15(21)12-5-3-4-6-13(12)18-16(20)19-17/h3-9H,17H2,1-2H3,(H,18,19)
• InChIKey: VPRDMRXPNSOQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethylphenyl)-2-hydrazinyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2,4-dimethylphenyl)-2-hydrazinylquinazolin-4-one
• Synonyms: 3-(2,4-dimethylphenyl)-2-hydrazinoquinazolin-4(3H)-one

Database IDs

• CAS Number: 77066-13-8
• MDL Number: MFCD06655526
• PubChem SID: 164304182
• PubChem CID: 4962086

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9971378
• LogD (pH = 7.4): 3.1713011
• Log P: 3.1738966
• Molar Refractivity: 95.9223 cm^3
• Polarizability: 30.839148 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.114

Product Information

• Purity: 95%