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144476-54-0 molecular structure
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2-amino(1,2,3-13C3)propanoic acid

ChemBase ID: 145847
Molecular Formular: C3H7NO2
Molecular Mass: 92.07114451
Monoisotopic Mass: 92.05774298
SMILES and InChIs

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

Cite this record

CBID:145847 http://www.chembase.cn/molecule-145847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino(1,2,3-13C3)propanoic acid
IUPAC Traditional name
2-amino(1,2,3-13C3)propanoic acid
Synonyms
DL-Alanine-13C3
DL-丙氨酸-13C3
CAS Number
144476-54-0
MDL Number
MFCD00083880
PubChem SID
162240048
24872092
PubChem CID
9964068

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
485543 external link Add to cart Please log in.
Data Source Data ID
PubChem 9964068 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+3 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 92.05 by atom % calculation expand Show data source
Linear Formula
13CH313CH(NH2)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 485543 external link
Packaging
500 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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