4-[(hydrazinecarbonyl)amino]benzoic acid

• ChemBase ID: 283304
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)NN
• Canonical SMILES: NNC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H9N3O3/c9-11-8(14)10-6-3-1-5(2-4-6)7(12)13/h1-4H,9H2,(H,12,13)(H2,10,11,14)
• InChIKey: QZSULKMQGLJLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(hydrazinecarbonyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(hydrazinecarbonyl)amino]benzoic acid
• Synonyms: 4-[(hydrazinecarbonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD08700381
• PubChem SID: 180668835
• PubChem CID: 23273859

CALCULATED PROPERTIES

• Acid pKa: 4.161505
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.1407993
• LogD (pH = 7.4): -2.8366477
• Log P: -0.03185593
• Molar Refractivity: 51.338 cm^3
• Polarizability: 18.342932 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -0.142

Product Information

• Purity: 95%