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147664-83-3 molecular structure
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2-hydroxy(2H4)propane-1,2,3-tricarboxylic acid

ChemBase ID: 146059
Molecular Formular: C6H8O7
Molecular Mass: 192.12352
Monoisotopic Mass: 192.0270026
SMILES and InChIs

SMILES:
C(C(=O)O)C(C(=O)O)(CC(=O)O)O
Canonical SMILES:
OC(=O)C(CC(=O)O)(CC(=O)O)O
InChI:
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey:
KRKNYBCHXYNGOX-UHFFFAOYSA-N

Cite this record

CBID:146059 http://www.chembase.cn/molecule-146059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy(2H4)propane-1,2,3-tricarboxylic acid
IUPAC Traditional name
2-hydroxy(2H4)propane-1,2,3-tricarboxylic acid
Synonyms
Citric acid-2,2,4,4-d4
2-Hydroxy-1,2,3-propanetricarboxylic-d4 Acid
Chemfill-d4
Citretten-d4
2-Hydroxypropan-d4-1,2,3-tricarboxylic Acid
Citro-d4
E 330-d4
3-Carboxy-3-hydroxypentane-d4-1,5-dioic Acid
Aciletten-d4
Celenex 3P6-d4
Citric Acid-2,2,4,4-d4
柠檬酸-2,2,4,4-d4
CAS Number
147664-83-3
MDL Number
MFCD00209702
PubChem SID
24872074
162240258
PubChem CID
16213286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0479515  H Acceptors
H Donor LogD (pH = 5.5) -4.949584 
LogD (pH = 7.4) -9.468992  Log P -1.3226875 
Molar Refractivity 35.6239 cm3 Polarizability 14.4795475 Å3
Polar Surface Area 132.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
143-149°C expand Show data source
153-159 °C(lit.) 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
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 196.07 by atom % calculation expand Show data source
Linear Formula
HOC(CO2H)(CD2CO2H)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 485438 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.
Toronto Research Chemicals - C521002 external link
Widely distributed in plants and in animal tissues and fluids. Produced by mycological fermentation on an industrial scale using crude sugar solutions, such as molasses and strains of Aspergillus niger.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gruber, C. M., et al.: J. Pharmacol. Exp. Ther., 94, 65 (1948)
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PATENTS

PATENTS

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INTERNET

INTERNET

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