4-hydrazinyl(2H4)benzoic acid hydrochloride

• ChemBase ID: 170031
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1c(ccc(c1)C(=O)O)NN.Cl
• Canonical SMILES: NNc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C7H8N2O2.ClH/c8-9-6-3-1-5(2-4-6)7(10)11;/h1-4,9H,8H2,(H,10,11);1H
• InChIKey: XHLQMKQBCHYRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl(^2H₄)benzoic acid hydrochloride
• IUPAC Traditional name: 4-hydrazinyl(^2H₄)benzoic acid hydrochloride
• Synonyms: 4-Hydrazinobenzoic Acid-d4 Hydrochloride; 4-Hydrazinyl-benzoic Acid-d4 Hydrochloride; p-Hydrazino-benzoic Acid-d4 Hydrochloride; (4-Carboxyphenyl)hydrazine-d4 Monohydrochloride; 4-Carboxyphenylhydrazine-d4 Hydrochloride; 4-Carboxyphenylhydrazinium-d4 Chloride; 4-Hydrazinobenzoic Acid-d4 Hydrochloride; p-Carboxyphenylhydrazine-d4 Hydrochloride; p-Hydrazinobenzoic Acid-d4 Hydrochloride

Database IDs

• CAS Number: 1246816-67-0
• PubChem SID: 164225941
• PubChem CID: 71748776

CALCULATED PROPERTIES

• Acid pKa: 4.3872323
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.09178551
• LogD (pH = 7.4): -1.6480011
• Log P: 0.050391994
• Molar Refractivity: 43.0209 cm^3
• Polarizability: 15.259669 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Beige Solid

DETAILS

Toronto Research Chemicals - H710152

A labelled carcinogen.

REFERENCES

• Kirkland, D., et al.: Mut. Res., Gen. Toxicol. Environ. Mutagen., 588, 70 (2005)
• Ahlstroem, M., et al.: J. Med. Chem., 50, 4444 (2005)