2-Cyclohexyl-2-oxoacetic Acid - CAS 4354-49-8
Catalog: |
BB025425 |
Product Name: |
2-Cyclohexyl-2-oxoacetic Acid |
CAS: |
4354-49-8 |
Synonyms: |
2-cyclohexyl-2-oxoacetic acid; 2-cyclohexyl-2-oxoacetic acid |
IUPAC Name: | 2-cyclohexyl-2-oxoacetic acid |
Description: | 2-Cyclohexyl-2-oxoacetic Acid (CAS# 4354-49-8) is used in preparation of substituted Bicyclic compounds as Farnesoid X receptor modulators. This compound can also be used for catalytic applications for green oxidation of alkenes to ketones and diketones. By preparing this compound as FKBP51 and FKBP52 inhibitors, it can be used to treat psychiatric disorders. |
Molecular Weight: | 156.18 |
Molecular Formula: | C8H12O3 |
Canonical SMILES: | C1CCC(CC1)C(=O)C(=O)O |
InChI: | InChI=1S/C8H12O3/c9-7(8(10)11)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11) |
InChI Key: | IMCSZGFLUYCDOG-UHFFFAOYSA-N |
Boiling Point: | 252.1 °C at 760 mmHg |
Density: | 1.18 g/cm3 |
LogP: | 1.22040 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-3196185-A1 | Asymmetrical hydrogenation reaction of ketonic acid compound | 20140915 |
EP-3196185-B1 | Asymmetrical hydrogenation reaction of ketonic acid compound | 20140915 |
US-2017260119-A1 | Asymmetrical hydrogenation reaction of ketonic acid compound | 20140915 |
EP-3126545-A2 | Decarboxylative cross-coupling and applications thereof | 20140404 |
US-10538509-B2 | Decarboxylative cross-coupling and applications thereof | 20140404 |
Complexity: | 168 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 156.078644241 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 156.078644241 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 54.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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