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51828-97-8 molecular structure
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sodium 4-(methylsulfanyl)-2-oxobutanoate

ChemBase ID: 130605
Molecular Formular: C5H7NaO3S
Molecular Mass: 170.16205
Monoisotopic Mass: 170.00135937
SMILES and InChIs

SMILES:
CSCCC(=O)C(=O)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)C(=O)CCSC.[Na+]
InChI:
InChI=1S/C5H8O3S.Na/c1-9-3-2-4(6)5(7)8;/h2-3H2,1H3,(H,7,8);/q;+1/p-1
InChIKey:
IFSCKRWNXKWTLR-UHFFFAOYSA-M

Cite this record

CBID:130605 http://www.chembase.cn/molecule-130605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 4-(methylsulfanyl)-2-oxobutanoate
IUPAC Traditional name
sodium keto-gamma
Synonyms
KMBA
α-Keto-γ-(methylthio)butyric acid sodium salt
4-Methylthio-2-oxobutanoic acid sodium salt
4-甲硫基-2-氧丁酸 钠盐
4-甲硫基-2-氧代丁酸 钠盐
α-酮-γ-甲硫基丁酸 钠盐
CAS Number
51828-97-8
MDL Number
MFCD00010511
PubChem SID
162224883
24896241
PubChem CID
23696623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23696623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3037925  H Acceptors
H Donor LogD (pH = 5.5) -1.0552672 
LogD (pH = 7.4) -2.301284  Log P 1.1240172 
Molar Refractivity 45.908 cm3 Polarizability 13.565307 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) 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
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
≥97% expand Show data source
97% expand Show data source
Linear Formula
CH3SCH2CH2COCO2Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - K6000 external link
包装
1 g in glass bottle
100, 500 mg in glass bottle
10 mg in autosmp vl

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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