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68189-43-5 molecular structure
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2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid

ChemBase ID: 53587
Molecular Formular: C10H22N2O8S2
Molecular Mass: 362.42028
Monoisotopic Mass: 362.08175767
SMILES and InChIs

SMILES:
S(=O)(=O)(CC(CN1CCN(CC(CS(=O)(=O)O)O)CC1)O)O
Canonical SMILES:
OC(CS(=O)(=O)O)CN1CCN(CC1)CC(CS(=O)(=O)O)O
InChI:
InChI=1S/C10H22N2O8S2/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20)
InChIKey:
LVQFQZZGTZFUNF-UHFFFAOYSA-N

Cite this record

CBID:53587 http://www.chembase.cn/molecule-53587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
IUPAC Traditional name
2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
Synonyms
3,3'-(1,4-Piperazinediyl)bis(2-hydroxy-1-propanesulfonic acid)
Piperazine-N,N'-bis[2-hydroxy-propane-3-sulfonic acid]
Piperazine-1,4-bis(2-hydroxypropanesulfonic acid)
POPSO
CAS Number
68189-43-5
MDL Number
MFCD00038350
PubChem SID
162058350
PubChem CID
109211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 109211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) -7.036612  LogD (pH = 7.4) -7.1584487 
Log P -6.1491137  Molar Refractivity 77.3358 cm3
Polarizability 32.31129 Å3 Polar Surface Area 155.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa -1.244722  H Acceptors 10 
H Donor

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151943 external link
Free Acid
Crystalline
Useful pH range, 7.2-8.5
U.S. Patent No. 4,169,950

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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