1-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazine hydrochloride

• ChemBase ID: 270199
• Molecular Formular: C8H14ClN3O2S2
• Molecular Mass: 283.79866
• Monoisotopic Mass: 283.02159638
• SMILES: S(=O)(=O)(c1nc(sc1)C)N1CCNCC1.Cl
• Canonical SMILES: Cc1scc(n1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C8H13N3O2S2.ClH/c1-7-10-8(6-14-7)15(12,13)11-4-2-9-3-5-11;/h6,9H,2-5H2,1H3;1H
• InChIKey: ZNXGCVIEIXGPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]piperazine hydrochloride
• IUPAC Traditional name: 1-(2-methyl-1,3-thiazol-4-ylsulfonyl)piperazine hydrochloride
• Synonyms: 1-(2-methyl-1,3-thiazole-4-sulfonyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD17167232
• PubChem SID: 164326109
• PubChem CID: 50988172

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7945555
• LogD (pH = 7.4): -0.3315468
• Log P: -0.1329846
• Molar Refractivity: 58.7273 cm^3
• Polarizability: 23.439201 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 0.331

Product Information

• Purity: 95%