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68399-78-0 molecular structure
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2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid

ChemBase ID: 103299
Molecular Formular: C9H20N2O5S
Molecular Mass: 268.3305
Monoisotopic Mass: 268.10929275
SMILES and InChIs

SMILES:
OCCN1CCN(CC1)CC(O)CS(=O)(=O)O
Canonical SMILES:
OCCN1CCN(CC1)CC(CS(=O)(=O)O)O
InChI:
InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)
InChIKey:
GIZQLVPDAOBAFN-UHFFFAOYSA-N

Cite this record

CBID:103299 http://www.chembase.cn/molecule-103299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
IUPAC Traditional name
heppso
Synonyms
4-(2-Hydroxyethyl)piperazine-1-(2-hydroxypropane sulfonic acid)Free Acid
HEPPSO
CAS Number
68399-78-0
EC Number
269-990-1
PubChem SID
162090660
PubChem CID
100205

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02151236 external link Add to cart Please log in.
Data Source Data ID
PubChem 100205 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.95096964  H Acceptors
H Donor LogD (pH = 5.5) -3.74228 
LogD (pH = 7.4) -3.8322093  Log P -3.7420354 
Molar Refractivity 62.9793 cm3 Polarizability 25.633968 Å3
Polar Surface Area 101.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151236 external link
Free Acid
Purity: 99%
New Zwitterionic hydrogen buffer for biological research.

REFERENCES

REFERENCES

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  • • W.J. Ferguson, et al., Anal. Biochem., 104: 300, (1980).
  • • U.S. Patent No. 4,169,950
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PATENTS

PATENTS

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INTERNET

INTERNET

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