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81201-97-0 molecular structure
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(2S)-2-amino(1-13C)butanedioic acid

ChemBase ID: 145820
Molecular Formular: C4H7NO4
Molecular Mass: 134.09533484
Monoisotopic Mass: 134.04086255
SMILES and InChIs

SMILES:
C([C@@H]([13C](=O)O)N)C(=O)O
Canonical SMILES:
OC(=O)C[C@@H]([13C](=O)O)N
InChI:
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i4+1
InChIKey:
CKLJMWTZIZZHCS-GZPBOPPUSA-N

Cite this record

CBID:145820 http://www.chembase.cn/molecule-145820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino(1-13C)butanedioic acid
IUPAC Traditional name
(2S)-2-amino(1-13C)butanedioic acid
Synonyms
L-Aspartic acid-1-13C
CAS Number
81201-97-0
MDL Number
MFCD00083887
PubChem SID
24872511
162240022
PubChem CID
16213451

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
489972 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213451 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7025436  H Acceptors
H Donor LogD (pH = 5.5) -4.018386 
LogD (pH = 7.4) -5.749634  Log P -3.5037527 
Molar Refractivity 26.5327 cm3 Polarizability 10.896484 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]25/D +25.0°, c = 2 in 5 M HCl expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 134.09 by atom % calculation expand Show data source
Linear Formula
HO2CCH2CH(NH2)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 489972 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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