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127041-63-8 molecular structure
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2-aminoethane-1-sulfonic acid

ChemBase ID: 138786
Molecular Formular: C2H7NO3S
Molecular Mass: 126.1402889
Monoisotopic Mass: 126.01169898
SMILES and InChIs

SMILES:
C(CS(=O)(=O)O)[15NH2]
Canonical SMILES:
[15NH2]CCS(=O)(=O)O
InChI:
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/i3+1
InChIKey:
XOAAWQZATWQOTB-LBPDFUHNSA-N

Cite this record

CBID:138786 http://www.chembase.cn/molecule-138786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminoethane-1-sulfonic acid
IUPAC Traditional name
taurine
Synonyms
2-Amino-15N-ethanesulfonic acid
Taurine-15N
2-氨基-15N-乙磺酸
牛磺酸-15N
CAS Number
127041-63-8
MDL Number
MFCD01075632
PubChem SID
24872655
162233037
PubChem CID
12359084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
491330 external link Add to cart Please log in.
Data Source Data ID
PubChem 12359084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6147437  LogD (pH = 7.4) -2.6193852 
Log P -2.6146874  Molar Refractivity 24.6051 cm3
Polarizability 10.725443 Å3 Polar Surface Area 80.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa -1.4937848 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
Mol. Weight
mol wt 126.14 by atom % calculation expand Show data source
Linear Formula
H215NCH2CH2SO3H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 491330 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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