4-hydrazinylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 91816
• Molecular Formular: C6H10ClN3O2S
• Molecular Mass: 223.6805
• Monoisotopic Mass: 223.01822526
• SMILES: N(c1ccc(cc1)S(=O)(=O)N)N.Cl
• Canonical SMILES: NNc1ccc(cc1)S(=O)(=O)N.Cl
• InChI: InChI=1S/C6H9N3O2S.ClH/c7-9-5-1-3-6(4-2-5)12(8,10)11;/h1-4,9H,7H2,(H2,8,10,11);1H
• InChIKey: IKEURONJLPUALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-hydrazinylbenzenesulfonamide hydrochloride
• Synonyms: 4-Sulphamoylphenylhydrazine hydrochloride; 4-(Aminosulphonyl)phenylhydrazine hydrochloride; 4-Hydrazinobenzenesulphonamide hydrochloride; 4-hydrazinobenzene-1-sulfonamide hydrochloride; 4-Sulfonamidophenylhydrazine hydrochloride; 4-hydrazinobenzenesulfonamide hydrochloride; 4-Hydrazino-benzenesulfonamide Hydrochloride; [4-(Aminosulfonyl)phenyl]hydrazine Hydrochloride; (4-Sulfamoylphenyl)hydrazine Hydrochloride; 4-hydrazinylbenzenesulfonamide hydrochloride; 4-磺酰氨基苯肼盐酸盐

Database IDs

• CAS Number: 17852-52-7
• MDL Number: MFCD00052262
• PubChem SID: 162078514
• PubChem CID: 2794567

CALCULATED PROPERTIES

• Acid pKa: 10.883858
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.17860074
• LogD (pH = 7.4): -0.031448808
• Log P: -0.029080804
• Molar Refractivity: 47.9226 cm^3
• Polarizability: 18.21228 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White to Light Beige Solid
• Melting Point: 158-159°C; 195 - 197°C; 217-219(dec.)°C; 217-219°C dec.
• Hydrophobicity(logP): -0.194

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Hygroscopic; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%
• Salt Data: HCl

DETAILS

Toronto Research Chemicals - S699078

Intermediate in the production of Celebrex.

REFERENCES

• Chowdhury, M., et al.: Bioorg. Med. Chem. Lett., 18, 6138 (2008)
• Chowdhury, M., et al.: J. Med. Chem., 52, 1525 (2008)