4-Cyano-4-(4-fluorophenyl)cyclohexanone - CAS 56326-98-8
Catalog: |
BB029329 |
Product Name: |
4-Cyano-4-(4-fluorophenyl)cyclohexanone |
CAS: |
56326-98-8 |
Synonyms: |
1-(4-fluorophenyl)-4-oxo-1-cyclohexanecarbonitrile; 1-(4-fluorophenyl)-4-oxocyclohexane-1-carbonitrile |
IUPAC Name: | 1-(4-fluorophenyl)-4-oxocyclohexane-1-carbonitrile |
Description: | 4-Cyano-4-(4-fluorophenyl)cyclohexanone (CAS# 56326-98-8) is used as a reagent in the synthesis of novel 4,4-disubstituted cyclohexylbenzamide derivatives as potent 11β-HSD1 inhibitors. |
Molecular Weight: | 217.24 |
Molecular Formula: | C13H12FNO |
Canonical SMILES: | C1CC(CCC1=O)(C#N)C2=CC=C(C=C2)F |
InChI: | InChI=1S/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2 |
InChI Key: | FNWWTNNFZGBMEM-UHFFFAOYSA-N |
Boiling Point: | 373.6 °C at 760 mmHg |
Density: | 1.19 g/cm3 |
MDL: | MFCD00044815 |
LogP: | 2.73018 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-10336678-B2 | Compositions and methods for preparing β,γ-unsaturated acids | 20170512 |
EP-3526207-B1 | Heterocyclic compounds having activity as modulators of muscarinic m1 and/or m4 receptors in the treatment of cns diseases and pains. | 20161014 |
EP-3046922-A1 | Triazolopyridine ether derivatives and their use in neurological and pyschiatric disorders | 20130919 |
US-2016237081-A1 | Triazolopyridine ether derivatives and their use in neurological and pyschiatric disorders | 20130919 |
US-9738642-B2 | Triazolopyridine ether derivatives and their use in neurological and pyschiatric disorders | 20130919 |
Complexity: | 312 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 217.090292168 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 217.090292168 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 40.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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