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68399-80-4 molecular structure
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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 and InChIs

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

Cite this record

CBID:53593 http://www.chembase.cn/molecule-53593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa -0.91147405 
H Acceptors H Donor
LogD (pH = 5.5) -4.2789307  LogD (pH = 7.4) -4.352984 
Log P -4.2779098  Molar Refractivity 53.2215 cm3
Polarizability 21.874325 Å3 Polar Surface Area 118.3 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.1 M at 20 °C, clear, colorless expand Show data source
Melting Point
189-192 °C(lit.) expand Show data source
Absorption Wavelength
A0.1M/260, H2O ≤0.025 expand Show data source
A0.1M/280, H2O ≤0.025 expand Show data source
pKa
7.6 expand Show data source
pH
4.0-5.5 (20 °C, 0.1 M in H2O) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% (titration) expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.1% expand Show data source
Impurities
≤0.0005% Phosphorus (P) expand Show data source
≤0.1% Insoluble matter expand Show data source
Cation Traces
Al: ≤0.0005% expand Show data source
Ca: ≤0.0005% expand Show data source
Cu: ≤0.0005% expand Show data source
Fe: ≤0.0005% expand Show data source
K: ≤0.005% expand Show data source
Mg: ≤0.0005% expand Show data source
Na: ≤0.01% expand Show data source
NH4+: ≤0.05% expand Show data source
Pb: ≤0.001% expand Show data source
Zn: ≤0.0005% expand Show data source
Antion Traces
chloride (Cl-): ≤0.05% expand Show data source
sulfate (SO42-): ≤0.05% expand Show data source
pH Range
7.0 - 8.2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150985 external link
Free Acid
Crystalline
Useful pH range, 6.9-8.1
U.S. Patent No. 4,246,194.
Sigma Aldrich - D0306 external link
包装
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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