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108395-12-6 molecular structure
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2-amino(2-13C)pentanedioic acid

ChemBase ID: 137089
Molecular Formular: C5H9NO4
Molecular Mass: 148.12191484
Monoisotopic Mass: 148.05651261
SMILES and InChIs

SMILES:
C(CC(=O)O)[13CH](C(=O)O)N
Canonical SMILES:
OC(=O)CC[13CH](C(=O)O)N
InChI:
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/i3+1
InChIKey:
WHUUTDBJXJRKMK-LBPDFUHNSA-N

Cite this record

CBID:137089 http://www.chembase.cn/molecule-137089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino(2-13C)pentanedioic acid
IUPAC Traditional name
2-amino(2-13C)pentanedioic acid
Synonyms
DL-Glutamic acid-2-13C
DL-谷氨酸-2-13C
CAS Number
108395-12-6
MDL Number
MFCD00190315
PubChem SID
162231354
24872182
PubChem CID
12248502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
486574 external link Add to cart Please log in.
Data Source Data ID
PubChem 12248502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8777773  H Acceptors
H Donor LogD (pH = 5.5) -4.4458017 
LogD (pH = 7.4) -6.180975  Log P -3.241447 
Molar Refractivity 31.2877 cm3 Polarizability 12.69048 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
185 °C (dec.)(lit.) 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 148.12 by atom % calculation expand Show data source
Linear Formula
HO2CCH2CH213CH(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 486574 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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