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133665-48-2 molecular structure
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(2S)-2-amino(3-13C)propanoic acid

ChemBase ID: 137069
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-/m1/s1/i1+1
InChIKey:
QNAYBMKLOCPYGJ-DOCFYQGNSA-N

Cite this record

CBID:137069 http://www.chembase.cn/molecule-137069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino(3-13C)propanoic acid
IUPAC Traditional name
(2S)-2-amino(3-13C)propanoic acid
Synonyms
D-Alanine-3-13C
D-丙氨酸-3-13C
CAS Number
133665-48-2
MDL Number
MFCD00190261
PubChem SID
162231334
24872720
PubChem CID
12205393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
492124 external link Add to cart Please log in.
Data Source Data ID
PubChem 12205393 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
291 °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+1 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 90.08 by atom % calculation expand Show data source
Linear Formula
13CH3CH(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 492124 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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