3-(cyclohexylamino)propane-1-sulfonic acid

• ChemBase编号: 1971
• 分子式: C9H19NO3S
• 平均质量: 221.31706
• 单一同位素质量: 221.10856447
• SMILES: OS(=O)(=O)CCCNC1CCCCC1
• Canonical SMILES: OS(=O)(=O)CCCNC1CCCCC1
• InChI: InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
• InChIKey: PJWWRFATQTVXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohexylamino)propane-1-sulfonic acid
• IUPAC传统名: caps (buffer); CAPS
• 别名: 3-(环己胺)-1-丙磺酸; 3-(环己胺)-1-丙磺酸; 用于 HPCE 的 pH 10.5 缓冲溶液; 用于 HPCE 的 pH 11.0 CAPS 缓冲溶液; 用于 HPCE 的 pH 11.0 缓冲溶液; CAPS 缓冲液 溶液; 用于 HPCE 的 pH 10.0 缓冲溶液; Cyclohexylaminopropane sulfonic acid; 3(Cyclohexylamino)-1-propanesulfonic acid; CAPS; 3-(Cyclohexylamino)-1-propanesulfonic acid; 3-Cyclohexylamino-1-propanesulfonic acid; 3-Cyclohexylaminopropanesulfonic acid; 3-Cyclohexyl-1-Propylsulfonic Acid; CAPS (buffer); CAPS; Buffer solution HPCE pH 10.5; CAPS buffer solution pH 11.0 for HPCE; Buffer solution HPCE pH 11.0; CAPS buffer solution; Buffer solution HPCE pH 10.0

登记号

• CAS号: 1135-40-6
• EC号: 214-492-1; 231-791-2
• MDL号: MFCD00003837
• Beilstein号: 2835588
• 默克索引号: 141767
• PubChem SID: 24892508; 24887926; 46506121; 160965426; 24857653; 24892833; 24888011; 24887927
• PubChem CID: 70815
• 维基百科标题: CAPS_(buffer)

理论计算性质

JChem

• Acid pKa: -0.5311546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5317827
• LogD (pH = 7.4): -0.5321348
• Log P: -0.5317805
• 摩尔折射率: 55.2593 cm^3
• 极化性: 22.757488 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.84
• LOG S: -2.17
• 溶解度: 1.51e+00 g/l

分子性质

理化性质

• 溶解度: H2O: soluble0.5 M at 20 °C, clear, colorless
• 熔点: >300 °C; >300 °C(lit.); >300°C; 324°C
• 紫外吸收波长: A0.5M/260, H2O ≤0.2; A0.5M/280, H2O ≤0.2; λ: 260 nm Amax: 0.04; λ: 280 nm Amax: 0.04
• pKa: 10.4
• 电导率: ~0.2 mS/cm at 20 °C; ~0.5 mS/cm at 20 °C; ~0.9 mS/cm at 20 °C
• 荧光: λex 200-600 nm; λem 300-800 nm (corresponds); λex 200-600; λem 300-800 nm (corresponds)
• pH值: 10.0 (25 °C); 10.5 (25 °C); 11.0 (25 °C); 3.0-7.0 (20 °C, 0.5 M in H2O); 3.5-6.0 (25 °C, 0.5 M in H2O)

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: TZ6395000
• 欧盟危险性物质标志: X
• 德国WGK号: 2; 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36/37-60; S22 S24/25
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302; H302-H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter; Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0%; ≥98.0% NaOH basis (titration); ≥99.0% (TLC); 98%; 99%
• 浓度: 20 mM CAPS [3-(cyclohexylamino)-1-propane sulfonic acid]
• 级别: for HPCE
• 适用性: in accordance for HPCE
• 燃烧残渣: ≤0.05%; ≤0.1%
• 杂质: ≤0.005% Phosphorus (P); ≤0.1% Insoluble matter; insoluble matter, passes filter test
• 痕量阳离子: Al: ≤0.0005%; Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤0.0005%; Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤0.0005%; Cu: ≤5 mg/kg; Fe: ≤0.0005%; Fe: ≤5 mg/kg; K: ≤0.005%; K: ≤50 mg/kg; Li: ≤5 mg/kg; Mg: ≤0.0005%; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤0.005%; Na: ≤50 mg/kg; NH4+: ≤0.05%; Ni: ≤5 mg/kg; Pb: ≤0.001%; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤0.0005%; Zn: ≤5 mg/kg
• 痕量阴离子: chloride (Cl-): ≤0.05%; chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤0.05%; sulfate (SO42-): ≤150 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 干燥失重: ≤1% loss on drying, 110 °C
• pH范围: 9.7 - 11.1
• λ: 0.05 M in H2O
• 适用pH范围: 9.7 - 11.1
• 产品线: BioUltra
• abs.: UV absorption/200-800 nm in accordance
• 线性分子式: C6H11NH(CH2)3SO3H

详细说明

MP Biomedicals - 02101435

pKa=10.4
Useful pH range 9.7-11.1

DrugBank - DB02219

Drug information: experimental

Sigma Aldrich - 29337

Other Notes
Buffer for studying pH-dependent processes in enzymology1; Eluent buffer component in the separation of basic drugs by HPLC2

Sigma Aldrich - C2632

包装
1 kg in poly drum
25, 100, 250 g in poly bottle

Sigma Aldrich - 163767

Application
缓冲液。

Sigma Aldrich - 82608

Preparation Note
在洁净室条件下制备并经过 0.2μm 膜过滤

Sigma Aldrich - 82606

Preparation Note
在洁净室条件下制备并经过 0.2μm 膜过滤

Sigma Aldrich - 82607

Preparation Note
在洁净室条件下制备并经过 0.2μm 膜过滤

参考文献

• Buffer, pKa = 10.40 at 20^o: Biochemistry, 5, 467 (1966).