Home > Compound List > Compound details
55443-54-4 molecular structure
click picture or here to close

(2S)-2-amino(1,2,3,4-13C4)butanedioic acid

ChemBase ID: 139768
Molecular Formular: C4H7NO4
Molecular Mass: 137.07329935
Monoisotopic Mass: 137.05092706
SMILES and InChIs

SMILES:
[13CH2]([13C@@H]([13C](=O)O)N)[13C](=O)O
Canonical SMILES:
O[13C](=O)[13CH2][13C@@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/i1+1,2+1,3+1,4+1
InChIKey:
CKLJMWTZIZZHCS-UVYXLFMMSA-N

Cite this record

CBID:139768 http://www.chembase.cn/molecule-139768.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino(1,2,3,4-13C4)butanedioic acid
IUPAC Traditional name
(2S)-2-amino(1,2,3,4-13C4)butanedioic acid
Synonyms
L-Aspartic acid-13C4
CAS Number
55443-54-4
MDL Number
MFCD00083894
PubChem SID
162234016
PubChem CID
71310325

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
604852 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310325 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+4 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% (CP) expand Show data source
Isotopic Purity
98 atom % 13C expand Show data source
Mol. Weight
mol wt 137.04 by atom % calculation expand Show data source
Linear Formula
HO213C13CH213CH(NH2)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 604852 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle