Ethyl 4,4-Difluorocyclohexanecarboxylate - CAS 178312-47-5
Catalog: |
BB013445 |
Product Name: |
Ethyl 4,4-Difluorocyclohexanecarboxylate |
CAS: |
178312-47-5 |
Synonyms: |
4,4-difluoro-1-cyclohexanecarboxylic acid ethyl ester; ethyl 4,4-difluorocyclohexane-1-carboxylate |
IUPAC Name: | ethyl 4,4-difluorocyclohexane-1-carboxylate |
Description: | Ethyl 4,4-Difluorocyclohexanecarboxylate (CAS# 178312-47-5) is used as a reactant in the preparation of antiretroviral drug Maraviroc (M193000), which is CCR-5 receptor antagonist used for the treatment of HIV. |
Molecular Weight: | 192.20 |
Molecular Formula: | C9H14F2O2 |
Canonical SMILES: | CCOC(=O)C1CCC(CC1)(F)F |
InChI: | InChI=1S/C9H14F2O2/c1-2-13-8(12)7-3-5-9(10,11)6-4-7/h7H,2-6H2,1H3 |
InChI Key: | HZZDWLBBNSDYQM-UHFFFAOYSA-N |
Boiling Point: | 84-86 °C / 8 mmHg |
Density: | 1.1 g/cm3 |
Appearance: | Liquid |
MDL: | MFCD03788494 |
LogP: | 2.37500 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021204800-A1 | Difluorocyclohexyl derivatives as il-17 modulators | 20200407 |
WO-2021097110-A1 | Therapeutic compounds and methods of use | 20191113 |
US-2021052586-A1 | Compounds and methods for treating oxalate-related diseases | 20190822 |
WO-2021035196-A1 | Compounds and methods for treating oxalate-related diseases | 20190822 |
WO-2020112583-A1 | Pyrrolidinone derivatives as formyl peptide 2 receptor agonists | 20181126 |
PMID | Publication Date | Title | Journal |
20405933 | 20100521 | Aminodifluorosulfinium salts: selective fluorination reagents with enhanced thermal stability and ease of handling | The Journal of organic chemistry |
Complexity: | 182 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 192.09618601 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 192.09618601 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 26.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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