4-oxo-3,4-dihydroquinazoline-2-carbohydrazide

• ChemBase ID: 230550
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C9H8N4O2/c10-13-9(15)7-11-6-4-2-1-3-5(6)8(14)12-7/h1-4H,10H2,(H,13,15)(H,11,12,14)
• InChIKey: USFNPPAZHOLLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3,4-dihydroquinazoline-2-carbohydrazide
• IUPAC Traditional name: 4-oxo-3H-quinazoline-2-carbohydrazide
• Synonyms: 4-Oxo-3,4-dihydro-quinazoline-2-carboxylic acid hydrazide

Database IDs

• CAS Number: 34632-71-8
• MDL Number: MFCD00121644
• PubChem SID: 164286460
• PubChem CID: 731405

CALCULATED PROPERTIES

• Acid pKa: 7.6501145
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.37347978
• LogD (pH = 7.4): -0.5371307
• Log P: -0.37038365
• Molar Refractivity: 55.4911 cm^3
• Polarizability: 19.521418 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%