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100108-77-8 molecular structure
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(2S)-2-amino(1,2,3-13C3)propanoic acid

ChemBase ID: 136128
Molecular Formular: C3H7NO2
Molecular Mass: 92.07114451
Monoisotopic Mass: 92.05774298
SMILES and InChIs

SMILES:
[13CH3][13C@@H]([13C](=O)O)N
Canonical SMILES:
[13CH3][13C@@H]([13C](=O)O)N
InChI:
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+1,2+1,3+1
InChIKey:
QNAYBMKLOCPYGJ-GCCOVPGMSA-N

Cite this record

CBID:136128 http://www.chembase.cn/molecule-136128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino(1,2,3-13C3)propanoic acid
IUPAC Traditional name
(2S)-2-amino(1,2,3-13C3)propanoic acid
Synonyms
L-Alanine-13C3
L-Alanine-13C3, d4
L-丙氨酸-13C3
L-丙氨酸-13C3, d4
CAS Number
100108-77-8
MDL Number
MFCD20529178
MFCD00083881
PubChem SID
162230399
24872503
PubChem CID
16213446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213446 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
314.5 °C (dec.)(lit.) expand Show data source
315 °C ((dec.))(lit.) expand Show data source
Optical Rotation
[α]25/D +14.5, c = 2 in 1 M HCl expand Show data source
Mass Shift
M+3 expand Show data source
M+7 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95% (CP) expand Show data source
Isotopic Purity
97 atom % D expand Show data source
98 atom % 13C expand Show data source
99 atom % 13C expand Show data source
Suitability
S & P tested expand Show data source
Mol. Weight
mol wt 92.05 by atom % calculation expand Show data source
mol wt 95.95 by atom % calculation expand Show data source
Linear Formula
13CD313CD(NH2)13CO2H expand Show data source
13CH313CH(NH2)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 660760 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 - 489875 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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