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20220-62-6 molecular structure
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2-amino(2-13C)acetic acid

ChemBase ID: 150360
Molecular Formular: C2H5NO2
Molecular Mass: 76.05925484
Monoisotopic Mass: 76.03538324
SMILES and InChIs

SMILES:
[13CH2](C(=O)O)N
Canonical SMILES:
N[13CH2]C(=O)O
InChI:
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1
InChIKey:
DHMQDGOQFOQNFH-OUBTZVSYSA-N

Cite this record

CBID:150360 http://www.chembase.cn/molecule-150360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino(2-13C)acetic acid
IUPAC Traditional name
amino(13C)acetic acid
Synonyms
Glycine-2-13C
甘氨酸-2-13C
CAS Number
20220-62-6
MDL Number
MFCD00037550
PubChem SID
24856886
162244521
PubChem CID
11105298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
279439 external link Add to cart Please log in.
Data Source Data ID
PubChem 11105298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.307457  H Acceptors
H Donor LogD (pH = 5.5) -3.4094565 
LogD (pH = 7.4) -3.4150424  Log P -3.4094596 
Molar Refractivity 16.0034 cm3 Polarizability 6.549665 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
240 °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
1 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 76.06 by atom % calculation expand Show data source
Linear Formula
H2N13CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 279439 external link
Packaging
1 g in glass bottle
250 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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