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2686-70-6 molecular structure
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2-amino-4-sulfinobutanoic acid

ChemBase ID: 132189
Molecular Formular: C4H9NO4S
Molecular Mass: 167.18356
Monoisotopic Mass: 167.02522877
SMILES and InChIs

SMILES:
C(CS(=O)O)C(C(=O)O)N
Canonical SMILES:
OS(=O)CCC(C(=O)O)N
InChI:
InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)
InChIKey:
PDNJLMZEGXHSCU-UHFFFAOYSA-N

Cite this record

CBID:132189 http://www.chembase.cn/molecule-132189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-sulfinobutanoic acid
IUPAC Traditional name
homocysteine sulfinic acid
Synonyms
D-Homocysteinesulfinic acid
L-Homocysteinesulfinic acid
CAS Number
2686-70-6
33514-39-5
MDL Number
MFCD00171284
MFCD00171681
PubChem SID
24895604
162226466
24895615
PubChem CID
161712

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 161712 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3099848  H Acceptors
H Donor LogD (pH = 5.5) -6.4433546 
LogD (pH = 7.4) -6.6913815  Log P -3.7824342 
Molar Refractivity 34.2711 cm3 Polarizability 14.406673 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) 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
-20°C expand Show data source
Purity
≥98% (TLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H3899 external link
Biochem/physiol Actions
Potent, fast-acting NMDA glutamate receptor agonist.
Sigma Aldrich - H4024 external link
Biochem/physiol Actions
Neurotransmitter candidate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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