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91795-59-4 molecular structure
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2-amino(2-13C)acetic acid

ChemBase ID: 148990
Molecular Formular: C2H5NO2
Molecular Mass: 77.05266374
Monoisotopic Mass: 77.03241814
SMILES and InChIs

SMILES:
[13CH2](C(=O)O)[15NH2]
Canonical SMILES:
[15NH2][13CH2]C(=O)O
InChI:
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1,3+1
InChIKey:
DHMQDGOQFOQNFH-ZKDXJZICSA-N

Cite this record

CBID:148990 http://www.chembase.cn/molecule-148990.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,15N
CAS Number
91795-59-4
MDL Number
MFCD00064424
PubChem SID
24858035
162243160
PubChem CID
11320906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
299324 external link Add to cart Please log in.
Data Source Data ID
PubChem 11320906 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+2 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
99 atom % 13C expand Show data source
Mol. Weight
mol wt 77.05 by atom % calculation expand Show data source
Linear Formula
H215N13CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 299324 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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