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

• ChemBase ID: 103615
• Molecular Formular: C7H16NNaO6S
• Molecular Mass: 265.25981
• Monoisotopic Mass: 265.05960252
• SMILES: [Na+].OCC(CO)(CO)NCCCS(=O)(=O)[O-]
• Canonical SMILES: OCC(NCCCS(=O)(=O)[O-])(CO)CO.[Na+]
• InChI: InChI=1S/C7H17NO6S.Na/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14;/h8-11H,1-6H2,(H,12,13,14);/q;+1/p-1
• InChIKey: FEGYIWVHCSRXCG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonate
• IUPAC Traditional name: sodium 3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonate; potassium 3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propane-1-sulfonate
• Synonyms: TAPS sodium salt; [(2-Hydroxy-1,1-bis(hydroxymethyl)ethyl)amino]-1-propanesulfonic acid sodium-potassium salt; N-tris(Hydroxymethyl)methyl-3-aminopropanesulfonic acid sodium-potassium salt; TAPS; N-[三(羟甲基)甲基]-3-氨基丙磺酸 钠-钾盐; [(2-羟基-1,1-二(羟甲基)乙基)氨基]-1-丙磺酸 钠-钾盐; 三羟甲基甲胺基丙磺酸 钠盐

Database IDs

• CAS Number: 91000-53-2
• MDL Number: MFCD00069903
• PubChem SID: 24899903; 24900282; 162090984
• PubChem CID: 23667519

CALCULATED PROPERTIES

• Acid pKa: -0.89833564
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.4181337
• LogD (pH = 7.4): -4.4420524
• Log P: -4.417834
• Molar Refractivity: 51.5601 cm^3
• Polarizability: 21.75712 Å^3
• Polar Surface Area: 129.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 8.4

Safety Information

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

Product Information

• Purity: ≥99%; ≥99% (titration)
• Grade: for molecular biology
• Suitability: suitable for cell culture
• Impurities: ≤1% water; ≤1% water content (Karl Fischer); endotoxin and bioburden, tested
• Cation Traces: heavy metals (as Pb): ≤5 ppm; Pb: <5 ppm
• Foreign Activity: DNase, RNase, protease, none detected
• pH Range: 7.7 - 9.1

DETAILS

MP Biomedicals - 02152458

Sodium Salt
Crystalline