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55514-11-9 molecular structure
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(2-13C)propanedioic acid

ChemBase ID: 150571
Molecular Formular: C3H4O4
Molecular Mass: 105.05411484
Monoisotopic Mass: 105.01431345
SMILES and InChIs

SMILES:
[13CH2](C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)[13CH2]C(=O)O
InChI:
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1+1
InChIKey:
OFOBLEOULBTSOW-OUBTZVSYSA-N

Cite this record

CBID:150571 http://www.chembase.cn/molecule-150571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-13C)propanedioic acid
IUPAC Traditional name
(2-13C)propanedioic acid
Synonyms
Malonic acid-2-13C
丙二酸-2-13C
CAS Number
55514-11-9
MDL Number
MFCD00002709
PubChem SID
162244732
24856887
PubChem CID
11332425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
279447 external link Add to cart Please log in.
Data Source Data ID
PubChem 11332425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.428424  H Acceptors
H Donor LogD (pH = 5.5) -3.4132009 
LogD (pH = 7.4) -5.336086  Log P -0.33111727 
Molar Refractivity 18.9878 cm3 Polarizability 7.6132627 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-135 °C (dec.)(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 105.05 by atom % calculation expand Show data source
Linear Formula
13CH2(CO2H)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 279447 external link
Packaging
1 g 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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