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108321-08-0 molecular structure
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trisodium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate

ChemBase ID: 103614
Molecular Formular: C20H41N4Na3O16S4
Molecular Mass: 790.78605
Monoisotopic Mass: 790.1093481
SMILES and InChIs

SMILES:
[Na+].[Na+].[Na+].OC(CN1CCN(CC1)CC(O)CS(=O)(=O)[O-])CS(=O)(=O)O.OC(CN1CCN(CC1)CC(O)CS(=O)(=O)[O-])CS(=O)(=O)[O-]
Canonical SMILES:
OC(CS(=O)(=O)[O-])CN1CCN(CC1)CC(CS(=O)(=O)[O-])O.OC(CS(=O)(=O)[O-])CN1CCN(CC1)CC(CS(=O)(=O)O)O.[Na+].[Na+].[Na+]
InChI:
InChI=1S/2C10H22N2O8S2.3Na/c2*13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20;;;/h2*9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20);;;/q;;3*+1/p-3
InChIKey:
OZLQPIXHRUVBEU-UHFFFAOYSA-K

Cite this record

CBID:103614 http://www.chembase.cn/molecule-103614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate
IUPAC Traditional name
tripotassium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate
trisodium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate
Synonyms
Piperazine-N,N'-bis(2-hydroxypropanesulfonic acid)
POPSO
POPSO sesquisodium salt
哌嗪-N,N′-双(2-羟基丙磺酸)
POPSO 倍半钠盐
CAS Number
108321-08-0
MDL Number
MFCD00070004
PubChem SID
162102886
24898993
PubChem CID
44120101

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44120101 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.244722  H Acceptors 10 
H Donor LogD (pH = 5.5) -7.036612 
LogD (pH = 7.4) -7.1584487  Log P -6.1491137 
Molar Refractivity 76.2141 cm3 Polarizability 32.19408 Å3
Polar Surface Area 158.51 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
pKa
7.8 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
pH Range
7.2 - 8.5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152457 external link
Sesquisodium Salt
1.5 moles sodium per mole Popso.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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