2-hydrazinyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 117907
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: [nH]1c(=O)c2c(nc1NN)cccc2
• Canonical SMILES: NNc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C8H8N4O/c9-12-8-10-6-4-2-1-3-5(6)7(13)11-8/h1-4H,9H2,(H2,10,11,12,13)
• InChIKey: UCFYYWZQWKEOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-hydrazinyl-3H-quinazolin-4-one
• Synonyms: 2-hydrazinyl-3,4-dihydroquinazolin-4-one; 2-Hydrazinoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD01896589
• PubChem SID: 162090066
• PubChem CID: 4248514

CALCULATED PROPERTIES

• Acid pKa: 10.826541
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.018846203
• LogD (pH = 7.4): 0.26252565
• Log P: 0.26541927
• Molar Refractivity: 61.1656 cm^3
• Polarizability: 17.566614 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.173
• Hydrophobicity(logP): 0.589

Product Information

• Purity: 95%; 95+%