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286460-69-3 molecular structure
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2-amino-4-[(13C)methylselanyl]butanoic acid

ChemBase ID: 139740
Molecular Formular: C5H11NO2Se
Molecular Mass: 197.09899484
Monoisotopic Mass: 197.99885444
SMILES and InChIs

SMILES:
[13CH3][Se]CCC(C(=O)O)N
Canonical SMILES:
[13CH3][Se]CCC(C(=O)O)N
InChI:
InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/i1+1
InChIKey:
RJFAYQIBOAGBLC-OUBTZVSYSA-N

Cite this record

CBID:139740 http://www.chembase.cn/molecule-139740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-[(13C)methylselanyl]butanoic acid
IUPAC Traditional name
2-amino-4-[(13C)methylselanyl]butanoic acid
Synonyms
DL-Selenomethionine-(methyl-13C)
DL-硒代蛋氨酸-甲基-13C1
CAS Number
286460-69-3
MDL Number
MFCD00190358
PubChem SID
24881899
162233988
PubChem CID
16217532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
605069 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5595214  H Acceptors
H Donor LogD (pH = 5.5) -3.3019404 
LogD (pH = 7.4) -3.304805  Log P -3.301995 
Molar Refractivity 42.9074 cm3 Polarizability 12.301538 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)
Mass Shift
M+1 expand Show data source
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
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H331-H400 expand Show data source
GHS Precautionary statements
P261-P273-P301 + P310-P311 expand Show data source
RID/ADR
UN 3283 6.1/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 197.10 by atom % calculation expand Show data source
Linear Formula
13CH3SeCH2CH2CH(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 605069 external link
Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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