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131157-42-1 molecular structure
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2-amino(3-13C)propanoic acid

ChemBase ID: 134837
Molecular Formular: C3H7NO2
Molecular Mass: 90.08583484
Monoisotopic Mass: 90.05103331
SMILES and InChIs

SMILES:
[13CH3]C(C(=O)O)N
Canonical SMILES:
[13CH3]C(C(=O)O)N
InChI:
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/i1+1
InChIKey:
QNAYBMKLOCPYGJ-OUBTZVSYSA-N

Cite this record

CBID:134837 http://www.chembase.cn/molecule-134837.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino(3-13C)propanoic acid
IUPAC Traditional name
2-amino(3-13C)propanoic acid
Synonyms
DL-Alanine-3-13C
L-Alanine-3-13C,3,3,3-d3
DL-丙氨酸-3-13C
L-丙氨酸-3-13C,3,3,3-d3
CAS Number
131157-42-1
MDL Number
MFCD00083876
MFCD00190264
PubChem SID
162229113
24872739
PubChem CID
12205389

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12205389 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4748974  H Acceptors
H Donor LogD (pH = 5.5) -2.840927 
LogD (pH = 7.4) -2.843974  Log P -2.840788 
Molar Refractivity 20.4973 cm3 Polarizability 8.358352 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)
Melting Point
289 °C (dec.)(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
M+4 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
99 atom % D expand Show data source
Mol. Weight
mol wt 90.08 by atom % calculation expand Show data source
mol wt 93.07 by atom % calculation expand Show data source
Linear Formula
13CD3CH(NH2)CO2H expand Show data source
13CH3CH(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 586730 external link
Packaging
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.
Sigma Aldrich - 492337 external link
Packaging
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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