2-[(4-methylpiperazin-1-yl)sulfonyl]acetic acid hydrochloride

• ChemBase ID: 268996
• Molecular Formular: C7H15ClN2O4S
• Molecular Mass: 258.723
• Monoisotopic Mass: 258.04410565
• SMILES: S(=O)(=O)(N1CCN(CC1)C)CC(=O)O.Cl
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)CC(=O)O.Cl
• InChI: InChI=1S/C7H14N2O4S.ClH/c1-8-2-4-9(5-3-8)14(12,13)6-7(10)11;/h2-6H2,1H3,(H,10,11);1H
• InChIKey: HOTNLUYZYRORAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylpiperazin-1-yl)sulfonyl]acetic acid hydrochloride
• IUPAC Traditional name: (4-methylpiperazin-1-ylsulfonyl)acetic acid hydrochloride
• Synonyms: 2-(4-methylpiperazine-1-sulfonyl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD16817465
• PubChem SID: 164324906
• PubChem CID: 50988500

CALCULATED PROPERTIES

• Acid pKa: 3.3359826
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8894627
• LogD (pH = 7.4): -4.6214724
• Log P: -3.854678
• Molar Refractivity: 50.3664 cm^3
• Polarizability: 20.415617 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.81

Product Information

• Purity: 95%