sodium 3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}-2-hydroxypropane-1-sulfonate

• ChemBase ID: 155257
• Molecular Formular: C7H16NNaO7S
• Molecular Mass: 281.25921
• Monoisotopic Mass: 281.05451714
• SMILES: C(C(CS(=O)(=O)[O-])O)NC(CO)(CO)CO.[Na+]
• Canonical SMILES: OCC(NCC(CS(=O)(=O)[O-])O)(CO)CO.[Na+]
• InChI: InChI=1S/C7H17NO7S.Na/c9-3-7(4-10,5-11)8-1-6(12)2-16(13,14)15;/h6,8-12H,1-5H2,(H,13,14,15);/q;+1/p-1
• InChIKey: XRADYQRMWVBZEH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}-2-hydroxypropane-1-sulfonate
• IUPAC Traditional name: sodium 3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}-2-hydroxypropane-1-sulfonate
• Synonyms: 3-(N-tris[Hydroxymethyl]methylamino)-2-hydroxypropanesulfonic acid; TAPSO sodium salt; 3-三羟甲基甲胺-2-羟基丙磺酸; 3-[N-三(羟甲基)甲胺]-2-羟基丙磺酸 钠盐

Database IDs

• CAS Number: 105140-25-8
• MDL Number: MFCD00070009
• PubChem SID: 24900275; 162249395
• PubChem CID: 43835035

CALCULATED PROPERTIES

• Acid pKa: -0.9992008
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -5.109185
• LogD (pH = 7.4): -5.1849246
• Log P: -5.1081514
• Molar Refractivity: 52.6572 cm^3
• Polarizability: 22.465755 Å^3
• Polar Surface Area: 150.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 7.6 (25°C)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Useful pH Range: 7.0 - 8.2
• Linear Formula: C7H16NO7SNa