2-(4-{2-[(2H)hydroxy](2H4)ethyl}(2H8)piperazin-1-yl)(2H4)ethane-1-(2H)sulfonic acid

• ChemBase ID: 135935
• Molecular Formular: C8H18N2O4S
• Molecular Mass: 238.30452
• Monoisotopic Mass: 238.09872807
• SMILES: C1CN(CCN1CCO)CCS(=O)(=O)O
• Canonical SMILES: OCCN1CCN(CC1)CCS(=O)(=O)O
• InChI: InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
• InChIKey: JKMHFZQWWAIEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(^2H)hydroxy](^2H₄)ethyl}(^2H₈)piperazin-1-yl)(^2H₄)ethane-1-(^2H)sulfonic acid
• IUPAC Traditional name: 2-(4-{2-[(^2H)hydroxy](^2H₄)ethyl}(^2H₈)piperazin-1-yl)(^2H₄)ethane(^2H)sulfonic acid
• Synonyms: 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid-d18; HEPES-d18; 4-(2-羟乙基)-1-哌嗪乙磺酸-d18

Database IDs

• MDL Number: MFCD01073479
• PubChem SID: 162230206
• PubChem CID: 71309498

CALCULATED PROPERTIES

• Acid pKa: -1.3356507
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1127214
• LogD (pH = 7.4): -3.2495832
• Log P: -3.111727
• Molar Refractivity: 57.0168 cm^3
• Polarizability: 23.43728 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+18

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 256.05 by atom % calculation
• Empirical Formula (Hill Notation): C8D18N2O4S

DETAILS

Sigma Aldrich - 643823

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.