2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetohydrazide

• ChemBase ID: 231543
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C10H10N4O2/c11-13-9(15)5-14-6-12-8-4-2-1-3-7(8)10(14)16/h1-4,6H,5,11H2,(H,13,15)
• InChIKey: MXSZYGWXPMKCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetohydrazide
• IUPAC Traditional name: 2-(4-oxoquinazolin-3-yl)acetohydrazide
• Synonyms: (4-Oxo-4H-quinazolin-3-yl)-acetic acid hydrazide

Database IDs

• CAS Number: 67067-01-0
• MDL Number: MFCD02064714
• PubChem SID: 164287453
• PubChem CID: 729360

CALCULATED PROPERTIES

• Acid pKa: 11.849801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67911094
• LogD (pH = 7.4): -0.67705745
• Log P: -0.67701715
• Molar Refractivity: 60.187 cm^3
• Polarizability: 21.349977 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.761

Product Information

• Purity: 95%