3-(cyclohexylamino)propane-1-sulfonic acid

• ChemBase ID: 1971
• Molecular Formular: C9H19NO3S
• Molecular Mass: 221.31706
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylamino)propane-1-sulfonic acid
• IUPAC Traditional name: caps (buffer); CAPS
• Synonyms: 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; 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

Database IDs

• CAS Number: 1135-40-6
• EC Number: 231-791-2; 214-492-1
• MDL Number: MFCD00003837
• Beilstein Number: 2835588
• Merck Index: 141767
• PubChem SID: 160965426; 24892508; 24857653; 24887926; 46506121; 24892833; 24888011; 24887927
• PubChem CID: 70815
• Wikipedia Title: CAPS_(buffer)

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.5311546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5317827
• LogD (pH = 7.4): -0.5321348
• Log P: -0.5317805
• Molar Refractivity: 55.2593 cm^3
• Polarizability: 22.757488 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.84
• LOG S: -2.17
• Solubility (Water): 1.51e+00 g/l

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.5 M at 20 °C, clear, colorless
• Melting Point: >300 °C; >300 °C(lit.); >300°C; 324°C
• Absorption Wavelength: 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
• Conductivity: ~0.2 mS/cm at 20 °C; ~0.5 mS/cm at 20 °C; ~0.9 mS/cm at 20 °C
• Fluorescence: λex 200-600 nm; λem 300-800 nm (corresponds); λex 200-600; λem 300-800 nm (corresponds)
• pH: 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)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TZ6395000
• European Hazard Symbols: X
• German water hazard class: 2; 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60; S22 S24/25
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter; Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% NaOH basis (titration); ≥99.0% (TLC); 98%; 99%
• Concentration: 20 mM CAPS [3-(cyclohexylamino)-1-propane sulfonic acid]
• Grade: for HPCE
• Suitability: in accordance for HPCE
• Ignition Residue: ≤0.05%; ≤0.1%
• Impurities: ≤0.005% Phosphorus (P); ≤0.1% Insoluble matter; insoluble matter, passes filter test
• Cation Traces: 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
• Antion Traces: chloride (Cl-): ≤0.05%; chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤0.05%; sulfate (SO42-): ≤150 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Loss on Drying: ≤1% loss on drying, 110 °C
• pH Range: 9.7 - 11.1
• λ: 0.05 M in H2O
• Useful pH Range: 9.7 - 11.1
• Product Line: BioUltra
• abs.: UV absorption/200-800 nm in accordance
• Linear Formula: C6H11NH(CH2)3SO3H

DETAILS

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
Buffer.

Sigma Aldrich - 82608

Preparation Note
prepared under clean room conditions and filtered through a 0.2 μm membrane filter

Sigma Aldrich - 82606

Preparation Note
prepared under clean room conditions and filtered through a 0.2 μm membrane filter

Sigma Aldrich - 82607

Preparation Note
prepared under clean room conditions and filtered through a 0.2 μm membrane filter

REFERENCES

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