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556-27-4 molecular structure
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(2R)-2-amino-3-[(S)-prop-2-ene-1-sulfinyl]propanoic acid

ChemBase ID: 157657
Molecular Formular: C6H11NO3S
Molecular Mass: 177.22144
Monoisotopic Mass: 177.04596422
SMILES and InChIs

SMILES:
C=CC[S@](=O)C[C@@H](C(=O)O)N
Canonical SMILES:
N[C@H](C(=O)O)C[S@@](=O)CC=C
InChI:
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1
InChIKey:
XUHLIQGRKRUKPH-DYEAUMGKSA-N

Cite this record

CBID:157657 http://www.chembase.cn/molecule-157657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-[(S)-prop-2-ene-1-sulfinyl]propanoic acid
IUPAC Traditional name
alliin
Synonyms
(S)-S-Allyl-L-cysteine sulfoxide
(S)-L-3-(Allylsulfinyl)alanine
(+)-L-Alliin
CAS Number
556-27-4
EC Number
209-118-9
PubChem SID
162251794
PubChem CID
9576089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
72805 external link Add to cart Please log in.
Data Source Data ID
PubChem 9576089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8372514  H Acceptors
H Donor LogD (pH = 5.5) -3.7407596 
LogD (pH = 7.4) -3.7753744  Log P -3.7406127 
Molar Refractivity 43.7226 cm3 Polarizability 17.255266 Å3
Polar Surface Area 80.39 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
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 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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C6H11NO3S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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