4-(hydrazinecarbonyl)benzamide

• ChemBase ID: 27146
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: C(=O)(c1ccc(C(=O)N)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C8H9N3O2/c9-7(12)5-1-3-6(4-2-5)8(13)11-10/h1-4H,10H2,(H2,9,12)(H,11,13)
• InChIKey: DEDIISHJHWEMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydrazinecarbonyl)benzamide
• IUPAC Traditional name: 4-(hydrazinecarbonyl)benzamide
• Synonyms: 4-(Hydrazinocarbonyl)benzamide

Database IDs

• CAS Number: 22590-92-7
• MDL Number: MFCD03422938
• PubChem SID: 160990453
• PubChem CID: 5131076

CALCULATED PROPERTIES

• Acid pKa: 13.6042185
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.62277913
• LogD (pH = 7.4): -0.62195975
• Log P: -0.6219493
• Molar Refractivity: 48.6989 cm^3
• Polarizability: 17.465826 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false