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863394-07-4 molecular structure
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(2R)-2-amino-3-(methylselanyl)propanoic acid hydrochloride

ChemBase ID: 155381
Molecular Formular: C4H10ClNO2Se
Molecular Mass: 218.5407
Monoisotopic Mass: 218.95652725
SMILES and InChIs

SMILES:
C[Se]C[C@@H](C(=O)O)N.Cl
Canonical SMILES:
C[Se]C[C@@H](C(=O)O)N.Cl
InChI:
InChI=1S/C4H9NO2Se.ClH/c1-8-2-3(5)4(6)7;/h3H,2,5H2,1H3,(H,6,7);1H/t3-;/m0./s1
InChIKey:
JMPVTFHGWJDSDV-DFWYDOINSA-N

Cite this record

CBID:155381 http://www.chembase.cn/molecule-155381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(methylselanyl)propanoic acid hydrochloride
IUPAC Traditional name
methylselenocysteine hydrochloride
Synonyms
Se-(Methyl)selenocysteine hydrochloride
CAS Number
863394-07-4
MDL Number
MFCD03412450
PubChem SID
24278564
162249519
PubChem CID
11957622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M6680 external link Add to cart Please log in.
Data Source Data ID
PubChem 11957622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4556565  H Acceptors
H Donor LogD (pH = 5.5) -3.4968166 
LogD (pH = 7.4) -3.5317733  Log P -3.4965591 
Molar Refractivity 38.196 cm3 Polarizability 10.593746 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
3283 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/25-33-50/53 expand Show data source
Safety Statements
20/21-28-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H331-H373-H410 expand Show data source
GHS Precautionary statements
P261-P273-P301 + P310-P311-P501 expand Show data source
RID/ADR
UN 3283 6.1/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C4H9NO2Se · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M6680 external link
Biochem/physiol Actions
Se-(Methyl)selenocysteine is a chemopreventive agent that blocks cell cycle progression and proliferation of premalignant mammary lesions and induces apoptosis of cancer cell lines in culture.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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