1-[(4-hydrazinylphenyl)methanesulfonyl]pyrrolidine hydrochloride

• ChemBase ID: 177231
• Molecular Formular: C11H18ClN3O2S
• Molecular Mass: 291.79752
• Monoisotopic Mass: 291.08082551
• SMILES: c1c(ccc(c1)CS(=O)(=O)N1CCCC1)NN.Cl
• Canonical SMILES: NNc1ccc(cc1)CS(=O)(=O)N1CCCC1.Cl
• InChI: InChI=1S/C11H17N3O2S.ClH/c12-13-11-5-3-10(4-6-11)9-17(15,16)14-7-1-2-8-14;/h3-6,13H,1-2,7-9,12H2;1H
• InChIKey: KDPFNFGHCNPPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-hydrazinylphenyl)methanesulfonyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 1-[(4-hydrazinylphenyl)methanesulfonyl]pyrrolidine hydrochloride
• Synonyms: 1-[[(4-Hydrazinophenyl)methyl]sulfonyl]pyrrolidine Hydrochloride; 1-((4-(Hydrazino)benzenemethane)sulfonyl)pyrrolidine Hydrochloride; 4-(1-Pyrrolidinylsulforylmenthyl)phenylhydrazine Hydrochloride

Database IDs

• CAS Number: 334981-11-2
• PubChem SID: 164233141
• PubChem CID: 45356871

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36333305
• LogD (pH = 7.4): 0.58255225
• Log P: 0.586205
• Molar Refractivity: 69.8444 cm^3
• Polarizability: 26.691183 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P998560

Intermediate in the preparation of Almotriptan.