2-hydrazinylbenzoic acid

• ChemBase ID: 33236
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(C(=O)O)c(NN)cccc1
• Canonical SMILES: NNc1ccccc1C(=O)O
• InChI: InChI=1S/C7H8N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-4,9H,8H2,(H,10,11)
• InChIKey: KFGVDCBVGNMCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinylbenzoic acid
• IUPAC Traditional name: 2-hydrazinylbenzoic acid
• Synonyms: 2-Hydrazinobenzoic acid; 2-Carboxyphenylhydrazine; N-Aminoanthranilic acid

Database IDs

• CAS Number: 5326-27-2; 52356-01-1
• MDL Number: MFCD00129768
• PubChem SID: 160996543
• PubChem CID: 79223

CALCULATED PROPERTIES

• Acid pKa: 4.023593
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.331802
• LogD (pH = 7.4): -1.2260958
• Log P: 0.5321362
• Molar Refractivity: 43.0209 cm^3
• Polarizability: 15.239227 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false