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53054-76-5 molecular structure
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2-(pyridin-4-yl)ethane-1-sulfonic acid

ChemBase ID: 92309
Molecular Formular: C7H9NO3S
Molecular Mass: 187.21626
Monoisotopic Mass: 187.03031415
SMILES and InChIs

SMILES:
n1ccc(cc1)CCS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)CCc1ccncc1
InChI:
InChI=1S/C7H9NO3S/c9-12(10,11)6-3-7-1-4-8-5-2-7/h1-2,4-5H,3,6H2,(H,9,10,11)
InChIKey:
RGIIAYDCZSXHGL-UHFFFAOYSA-N

Cite this record

CBID:92309 http://www.chembase.cn/molecule-92309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-4-yl)ethane-1-sulfonic acid
IUPAC Traditional name
2-(pyridin-4-yl)ethanesulfonic acid
Synonyms
2-(4-Pyridyl)ethanesulfonic acid
4-Pyridineethanesulfonic acid
4-PYRIDYL-2-ETHYL SULFONIC ACID
4-Pyridineethanesulfonic acid
2-(4-Pyridyl)ethanesulfonic acid
Pyridin-4-ylethanesulphonic acid
4-吡啶乙磺酸
4-吡啶乙磺酸
2-(4-吡啶基)乙磺酸
CAS Number
53054-76-5
EC Number
258-331-3
MDL Number
MFCD00006452
Beilstein Number
136690
PubChem SID
162079007
24848525
24888063
PubChem CID
96722

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.3062601  H Acceptors
H Donor LogD (pH = 5.5) -2.3217127 
LogD (pH = 7.4) -2.3878837  Log P -2.171556 
Molar Refractivity 43.866 cm3 Polarizability 17.797562 Å3
Polar Surface Area 67.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
297-299 °C (dec.)(lit.) expand Show data source
ca 295°C dec. expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2585 expand Show data source
UN2585 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
36/37/38 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 2585 8/PG 3 expand Show data source
Purity
≥98.0% (T) expand Show data source
97% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H9NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 142425 external link
Packaging
25 g in poly bottle
Sigma Aldrich - 82905 external link
Other Notes
Inhibitor of sickle cell hemoglobin gelation1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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