sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate

• ChemBase ID: 103609
• Molecular Formular: C9H18NNaO4S
• Molecular Mass: 259.29829
• Monoisotopic Mass: 259.08542334
• SMILES: [Na+].OC(CNC1CCCCC1)CS(=O)(=O)[O-]
• Canonical SMILES: OC(CS(=O)(=O)[O-])CNC1CCCCC1.[Na+]
• InChI: InChI=1S/C9H19NO4S.Na/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8;/h8-11H,1-7H2,(H,12,13,14);/q;+1/p-1
• InChIKey: GGPORGHJKBOGDV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
• IUPAC Traditional name: sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate; potassium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate
• Synonyms: CAPSO sodium salt; 3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid; CAPSO; 3-Cyclohexylamino-2-hydroxy-1-propanesulfonic acid sodium salt; Sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate; 3-(环己胺)-2-羟基-1-丙磺酸; CAPSO 钠盐; CAPSO钠盐

Database IDs

• CAS Number: 102601-34-3
• MDL Number: MFCD00070063
• PubChem SID: 24892469; 162103014
• PubChem CID: 25000353

CALCULATED PROPERTIES

• Acid pKa: -0.6693309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2220885
• LogD (pH = 7.4): -1.2233156
• Log P: -1.2220783
• Molar Refractivity: 55.2347 cm^3
• Polarizability: 23.310616 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 9.6

Safety Information

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

Product Information

• Purity: 95+%; 98%
• pH Range: 8.9 - 10.3

DETAILS

MP Biomedicals - 02152449

Sodium Salt