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748757-99-5 molecular structure
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(2S)-2-amino-3-(15N)carbamoylpropanoic acid

ChemBase ID: 142068
Molecular Formular: C4H8N2O3
Molecular Mass: 134.1047378
Monoisotopic Mass: 134.04756191
SMILES and InChIs

SMILES:
C([C@@H](C(=O)O)[15NH2])C(=O)[15NH2]
Canonical SMILES:
[15NH2]C(=O)C[C@@H](C(=O)O)[15NH2]
InChI:
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1/i5+1,6+1
InChIKey:
DCXYFEDJOCDNAF-SFTAQFDCSA-N

Cite this record

CBID:142068 http://www.chembase.cn/molecule-142068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(15N)carbamoylpropanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(15N)carbamoylpropanoic acid
Synonyms
L-Asparagine-15N2
L-Asparagine-15N2,d8
L-天冬酰胺-15N2
L-天冬酰胺-15N2,d8
CAS Number
748757-99-5
MDL Number
MFCD06798072
MFCD00084198
PubChem SID
162236299
24882795
24883158
PubChem CID
16213311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9985425  H Acceptors
H Donor LogD (pH = 5.5) -4.2879124 
LogD (pH = 7.4) -4.3236184  Log P -4.287831 
Molar Refractivity 28.3549 cm3 Polarizability 11.510928 Å3
Polar Surface Area 106.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
232 °C (dec.)(lit.) expand Show data source
Mass Shift
M+10 expand Show data source
M+2 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
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
98 atom % D expand Show data source
Mol. Weight
mol wt 134.10 by atom % calculation expand Show data source
mol wt 141.95 by atom % calculation expand Show data source
Linear Formula
D215NCOCD2CD(15ND2)CO2D expand Show data source
H215NCOCH2CH(15NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 641960 external link
Packaging
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.
Sigma Aldrich - 636673 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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