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

• ChemBase编号: 135935
• 分子式: C8H18N2O4S
• 平均质量: 238.30452
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

• Acid pKa: -1.3356507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1127214
• LogD (pH = 7.4): -3.2495832
• Log P: -3.111727
• 摩尔折射率: 57.0168 cm^3
• 极化性: 23.43728 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+18

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 256.05 by atom % calculation
• Empirical Formula (Hill Notation): C8D18N2O4S

详细说明

Sigma Aldrich - 643823

包装
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.