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65163-25-9 molecular structure
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(2R)-2-amino(3-13C)propanoic acid

ChemBase ID: 135725
Molecular Formular: C3H7NO2
Molecular Mass: 90.08583484
Monoisotopic Mass: 90.05103331
SMILES and InChIs

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

Cite this record

CBID:135725 http://www.chembase.cn/molecule-135725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino(3-13C)propanoic acid
IUPAC Traditional name
(2R)-2-amino(3-13C)propanoic acid
Synonyms
L-Alanine-3-13C
L-Alanine-3-13C,2,3,3-d3
(S)-2-Aminopropionic acid-3-13C, 2-d
L-α-Aminopropionic acid-3-13C, 2-d
L-Alanine-3-13C, 2-d
L-丙氨酸-3-13C
L-丙氨酸-3-13C,2,3,3-d3
CAS Number
65163-25-9
MDL Number
MFCD00083877
MFCD15144805
MFCD19105636
PubChem SID
24872508
162229998
PubChem CID
11217230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11217230 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.) expand Show data source
314.5 °C (dec.)(lit.) expand Show data source
314.5 °C(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+1 expand Show data source
M+2 expand Show data source
M+4 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
3 expand Show data source
Purity
98% (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 90.08 by atom % calculation expand Show data source
mol wt 91.05 by atom % calculation expand Show data source
mol wt 92.99 by atom % calculation expand Show data source
Linear Formula
13CD2HCD(NH2)CO2H expand Show data source
13CH3CD(NH2)CO2H expand Show data source
13CH3CH(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 710512 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 - 740055 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 - 661511 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 - 489948 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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