N-[(4-hydrazinylphenyl)methyl]methanesulfonamide hydrochloride

• ChemBase ID: 170034
• Molecular Formular: C8H14ClN3O2S
• Molecular Mass: 251.73366
• Monoisotopic Mass: 251.04952538
• SMILES: c1cc(ccc1CNS(=O)(=O)C)NN.Cl
• Canonical SMILES: NNc1ccc(cc1)CNS(=O)(=O)C.Cl
• InChI: InChI=1S/C8H13N3O2S.ClH/c1-14(12,13)10-6-7-2-4-8(11-9)5-3-7;/h2-5,10-11H,6,9H2,1H3;1H
• InChIKey: JGVQANUCUQHHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydrazinylphenyl)methyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[(4-hydrazinylphenyl)methyl]methanesulfonamide hydrochloride
• Synonyms: 4-Hydrazinyl-N-methylbenzenemethanesulfonamide Hydrochloride; 4-Hydrazino-N-methyl Benzene Methanesulfonamide Hydrochloride Salt

Database IDs

• CAS Number: 88933-16-8
• PubChem SID: 164225944
• PubChem CID: 19921668

CALCULATED PROPERTIES

• Acid pKa: 11.68373
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.41884184
• LogD (pH = 7.4): -0.19914158
• Log P: -0.19545773
• Molar Refractivity: 57.2829 cm^3
• Polarizability: 21.907034 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Pale Yellow Solid
• Melting Point: 160-162°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H714350

4-Hydrazino-N-methylbenzenemethanesulfonamide is an intermediate for preparation of Sumatriptan (S810000).

REFERENCES

• Street, L., et al.: J. Med. Chem., 38, 1799 (1995)