3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid

• ChemBase ID: 53593
• Molecular Formular: C7H17NO6S
• Molecular Mass: 243.27798
• Monoisotopic Mass: 243.07765827
• SMILES: S(=O)(=O)(CC(CN(CCO)CCO)O)O
• Canonical SMILES: OCCN(CC(CS(=O)(=O)O)O)CCO
• InChI: InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)
• InChIKey: XCBLFURAFHFFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid
• IUPAC Traditional name: 3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid
• Synonyms: 3-[Bis(2-hydroxyethyl)amino]-2-hydroxy-1-propanesulfonic acid; DIPSO; 3-[N,N-Bis(2-hydroxyethyl)amino]-2-hydroxy-propanesulfonic acid; N,N-Bis(2-hydroxyethyl)-3-amino-2-hydroxypropanesulfonic acid; DIPSO; 3-(N,N-双[2-羟乙基]氨基)-2-羟基丙磺酸; 3-双(2-羟乙基)氨基-2-羟基丙磺酸

Database IDs

• CAS Number: 68399-80-4
• EC Number: 269-992-2
• MDL Number: MFCD00038353
• Beilstein Number: 2105454
• PubChem SID: 24893226; 162058356
• PubChem CID: 100210

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: -0.91147405
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.2789307
• LogD (pH = 7.4): -4.352984
• Log P: -4.2779098
• Molar Refractivity: 53.2215 cm^3
• Polarizability: 21.874325 Å^3
• Polar Surface Area: 118.3 Å^2
• Rotatable Bonds: 8

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 M at 20 °C, clear, colorless
• Melting Point: 189-192 °C(lit.)
• Absorption Wavelength: A0.1M/260, H2O ≤0.025; A0.1M/280, H2O ≤0.025
• pKa: 7.6
• pH: 4.0-5.5 (20 °C, 0.1 M in H2O)

Safety Information

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

Product Information

• Purity: ≥98% (titration)
• Ignition Residue: ≤0.1%
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.0005%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.005%; Mg: ≤0.0005%; Na: ≤0.01%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• pH Range: 7.0 - 8.2

DETAILS

MP Biomedicals - 02150985

Free Acid
Crystalline
Useful pH range, 6.9-8.1
U.S. Patent No. 4,246,194.

Sigma Aldrich - D0306

包装
25, 100 g in poly bottle