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202185-84-0 molecular structure
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2-[4-(2-sulfoethyl)-1,4-diazepan-1-yl]ethane-1-sulfonic acid

ChemBase ID: 152542
Molecular Formular: C9H20N2O6S2
Molecular Mass: 316.3949
Monoisotopic Mass: 316.07627837
SMILES and InChIs

SMILES:
C1CN(CCN(C1)CCS(=O)(=O)O)CCS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)CCN1CCCN(CC1)CCS(=O)(=O)O
InChI:
InChI=1S/C9H20N2O6S2/c12-18(13,14)8-6-10-2-1-3-11(5-4-10)7-9-19(15,16)17/h1-9H2,(H,12,13,14)(H,15,16,17)
InChIKey:
QZTMPPUJIVQNKS-UHFFFAOYSA-N

Cite this record

CBID:152542 http://www.chembase.cn/molecule-152542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2-sulfoethyl)-1,4-diazepan-1-yl]ethane-1-sulfonic acid
IUPAC Traditional name
2-[4-(2-sulfoethyl)-1,4-diazepan-1-yl]ethanesulfonic acid
Synonyms
Homo-PIPES
Hexahydro-1H-1,4-diazepine-1,4-bis(2-ethanesulfonic acid)
Homopiperazine-1,4-bis(2-ethanesulfonic acid)
Tetrahydro-1H-1,4-diazepine-1,4(5H)-diethanesulfonic Acid
Homopiperazine-N,N'-bis-[2-(ethanesulfonic acid)]
六氢-1H-1,4-二氮杂卓-1,4-双(2-乙磺酸)
高哌嗪-1,4-双(2-乙磺酸)
CAS Number
202185-84-0
MDL Number
MFCD00467737
PubChem SID
162246687
24878112
PubChem CID
4389145

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4389145 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.6996056  H Acceptors
H Donor LogD (pH = 5.5) -5.5277977 
LogD (pH = 7.4) -5.7459917  Log P -4.819406 
Molar Refractivity 70.2762 cm3 Polarizability 29.100039 Å3
Polar Surface Area 115.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2585 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
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
21-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H312-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2585 8/PG 3 expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤5% water expand Show data source
Empirical Formula (Hill Notation)
C9H20N2O6S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 53588 external link
Packaging
25 g in poly bottle
Toronto Research Chemicals - H601500 external link
Used in the immunoassay studies. Pretreatment reagents and methods, and application to assays for immunosuppressant drugs. Buffered, phosphate-containing media suitable for aluminum toxicity studies.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kinraide, T., et al.: Plant Cell Environ., 12, 479 (1989)
  • • Wright, R., et al.: Soil Sci., 148, 293 (1989)
  • • Parker, D., et al.: Environ. Sci. Technol., 26, 908 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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