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25713-23-9 molecular structure
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(2S)-2-aminopropanoic acid

ChemBase ID: 136129
Molecular Formular: C3H7NO2
Molecular Mass: 90.0865889
Monoisotopic Mass: 90.04471336
SMILES and InChIs

SMILES:
C[C@@H](C(=O)O)[15NH2]
Canonical SMILES:
C[C@@H](C(=O)O)[15NH2]
InChI:
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i4+1
InChIKey:
QNAYBMKLOCPYGJ-GZPBOPPUSA-N

Cite this record

CBID:136129 http://www.chembase.cn/molecule-136129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-aminopropanoic acid
IUPAC Traditional name
L-alanine
Synonyms
L-Alanine-15N
L-丙氨酸-15N
CAS Number
25713-23-9
MDL Number
MFCD00069943
PubChem SID
162230400
24860030
PubChem CID
11815285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11815285 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
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
Download expand Show data source
German water hazard class
1 expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
Suitability
S & P tested expand Show data source
Mol. Weight
mol wt 90.07 by atom % calculation expand Show data source
Linear Formula
CH3CH(15NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 660787 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 - 332127 external link
Packaging
100, 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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