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207121-48-0 molecular structure
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(2R)-2-amino-3-sulfinopropanoic acid hydrate

ChemBase ID: 93016
Molecular Formular: C3H9NO5S
Molecular Mass: 171.17226
Monoisotopic Mass: 171.02014339
SMILES and InChIs

SMILES:
S(=O)(C[C@@H](C(=O)O)N)O.O
Canonical SMILES:
OS(=O)C[C@@H](C(=O)O)N.O
InChI:
InChI=1S/C3H7NO4S.H2O/c4-2(3(5)6)1-9(7)8;/h2H,1,4H2,(H,5,6)(H,7,8);1H2/t2-;/m0./s1
InChIKey:
YQIXTMZYGQXTCZ-DKWTVANSSA-N

Cite this record

CBID:93016 http://www.chembase.cn/molecule-93016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-sulfinopropanoic acid hydrate
IUPAC Traditional name
3-sulfino-L-alanine hydrate
Synonyms
L-Cysteinesulphinic acid monohydrate
3-sulfino-L-alanine
L-Cysteinesulfinic acid monohydrate
3-Sulfino-L-alanine Monohydrate
L-Cysteinesulfinic Acid, Monohydrate
3-亚磺基-L-丙氨酸
L-半胱亚磺酸 一水合物
CAS Number
207121-48-0
EC Number
214-228-5
MDL Number
MFCD00150732
PubChem SID
24856411
162079714
PubChem CID
16211766

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211766 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1165371  H Acceptors
H Donor LogD (pH = 5.5) -6.5551906 
LogD (pH = 7.4) -6.749358  Log P -3.8297133 
Molar Refractivity 28.9921 cm3 Polarizability 12.610308 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>150°C dec. expand Show data source
163 °C (dec.)(lit.) expand Show data source
163°C expand Show data source
Optical Rotation
[α]25/D +24°, c = 1 in 1 M HCl expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Irritant/Store at 2-8°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HO2SCH2CH(NH2)CO2H·H2O expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
Apollo Scientific Ltd - OR9977T external link
A putative excitatory amino acid neurotransmitter.
Sigma Aldrich - 270881 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Toronto Research Chemicals - C997750 external link
An amino acid derivative with neuropathological interest; Putative excitatory amino acid neurotransmitter.

REFERENCES

REFERENCES

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  • • Griffiths, R., Prog. Neurobiol., 35, 313 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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