3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

• ChemBase ID: 53590
• Molecular Formular: C9H19NO4S
• Molecular Mass: 237.31646
• Monoisotopic Mass: 237.10347909
• SMILES: S(=O)(=O)(CC(CNC1CCCCC1)O)O
• Canonical SMILES: OC(CS(=O)(=O)O)CNC1CCCCC1
• InChI: InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)
• InChIKey: INEWUCPYEUEQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
• IUPAC Traditional name: 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
• Synonyms: 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid; CAPSO; 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid; CAPSO Free Acid; 3-Cyclohexylamino-2-hydroxy-1-propanesulfonic acid; 3-[Cyclohexylamino]-2-hydroxy-1-propanesulfonic acid; CAPSO; 3-(环己胺)-2-羟基-1-丙磺酸; CAPSO 游离酸; 3-(环己胺)-2-羟基-1-丙磺酸

Database IDs

• CAS Number: 73463-39-5
• MDL Number: MFCD00041778
• Beilstein Number: 5939234
• PubChem SID: 162058353; 24893021; 24892483
• PubChem CID: 2733480

CALCULATED PROPERTIES

• Acid pKa: -0.6693309
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2220885
• LogD (pH = 7.4): -1.2233156
• Log P: -1.2220783
• Molar Refractivity: 56.3564 cm^3
• Polarizability: 23.4253 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless; H2O: soluble0.5 M at 20 °C, clear, colorless
• Melting Point: 270-274°C
• Absorption Wavelength: A0.5M/260, H2O ≤0.05; A0.5M/280, H2O ≤0.05
• pKa: 9.6; 9.6 (25°C)
• pH: 2.0-4.0 (20 °C, 0.5 M in H2O); 2.5-4.0 (1 g/10 mL in H2O)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% anhydrous basis (titration); ≥99.0% (T); ≥99.0% anhydrous basis (CAPSO, titration); ≥99.0% anhydrous basis (TSOD, titration); 98%
• Ignition Residue: ≤0.1%
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter; ≤1% water; ≤1.0% (Karl Fischer)
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.0005%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.005%; Mg: ≤0.0005%; Na: ≤0.005%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• pH Range: 8.9 - 10.3
• Useful pH Range: 8.9 - 10.3
• Empirical Formula (Hill Notation): C9H19NO4S

DETAILS

MP Biomedicals - 02152448

Free Acid
Crystalline
pKa=9.6 at 25°C, useful pH range 8.9-10.3.
U.S. Patent No. 4,169,950

Sigma Aldrich - 29325

Other Notes
Efficient blotting of strongly basic proteins from SDS-polyacrylamide gels to nitrocellulose1