2-[methyl(piperazine-1-sulfonyl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 272478
• Molecular Formular: C7H18ClN3O3S
• Molecular Mass: 259.75412
• Monoisotopic Mass: 259.07574013
• SMILES: S(=O)(=O)(N1CCNCC1)N(CCO)C.Cl
• Canonical SMILES: OCCN(S(=O)(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C7H17N3O3S.ClH/c1-9(6-7-11)14(12,13)10-4-2-8-3-5-10;/h8,11H,2-7H2,1H3;1H
• InChIKey: XKUJBFYKVWIIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(piperazine-1-sulfonyl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[methyl(piperazine-1-sulfonyl)amino]ethanol hydrochloride
• Synonyms: 2-[methyl(piperazine-1-sulfonyl)amino]ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18380699
• PubChem SID: 164328388
• PubChem CID: 50988482

CALCULATED PROPERTIES

• Acid pKa: 15.541237
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9814305
• LogD (pH = 7.4): -2.520128
• Log P: -2.32263
• Molar Refractivity: 53.4761 cm^3
• Polarizability: 21.96154 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.365

Product Information

• Purity: 95%