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535-32-0 molecular structure
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(2R)-2-amino-4-(ethylsulfanyl)butanoic acid

ChemBase ID: 108264
Molecular Formular: C6H13NO2S
Molecular Mass: 163.23792
Monoisotopic Mass: 163.06669966
SMILES and InChIs

SMILES:
CCSCC[C@@H](N)C(=O)O
Canonical SMILES:
CCSCC[C@H](C(=O)O)N
InChI:
InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1
InChIKey:
GGLZPLKKBSSKCX-RXMQYKEDSA-N

Cite this record

CBID:108264 http://www.chembase.cn/molecule-108264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-4-(ethylsulfanyl)butanoic acid
IUPAC Traditional name
homocysteine, S-ethyl-
Synonyms
D-2-Amino-4-(ethylthio)butyric acid
D-Ethionine
NSC 97927
D-ETHIONINE
D-2-氨基-4-(乙硫基)丁酸
D-乙硫氨基酪酸
CAS Number
535-32-0
EC Number
208-612-1
MDL Number
MFCD00063101
PubChem SID
24853119
162090140
PubChem CID
92124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6062443  H Acceptors
H Donor LogD (pH = 5.5) -1.936398 
LogD (pH = 7.4) -1.9391353  Log P -1.9361717 
Molar Refractivity 42.3838 cm3 Polarizability 16.90167 Å3
Polar Surface Area 63.32 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
White Solid expand Show data source
Melting Point
>268°C (dec.) expand Show data source
278 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]22/D -21°, c = 1 in 1 M HCl expand Show data source
Storage Condition
-20°C Freezer expand Show data source
RTECS
ES6825100 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
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 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
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
C2H5SCH2CH2CH(NH2)CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05206721 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 219320 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - E890425 external link
An Amino Acid derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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