Methyl 4-Oxocyclohexanecarboxylate - CAS 6297-22-9
Catalog: |
BB031912 |
Product Name: |
Methyl 4-Oxocyclohexanecarboxylate |
CAS: |
6297-22-9 |
Synonyms: |
4-oxo-1-cyclohexanecarboxylic acid methyl ester; methyl 4-oxocyclohexane-1-carboxylate |
IUPAC Name: | methyl 4-oxocyclohexane-1-carboxylate |
Description: | Methyl 4-Oxocyclohexanecarboxylate (CAS# 6297-22-9) is an intermediate for preparation of imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for treatment of sleep disorders. |
Molecular Weight: | 156.18 |
Molecular Formula: | C8H12O3 |
Canonical SMILES: | COC(=O)C1CCC(=O)CC1 |
InChI: | InChI=1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1H3 |
InChI Key: | BLYKGTCYDJZLFB-UHFFFAOYSA-N |
Boiling Point: | 230.8 °C at 760 mmHg |
Density: | 1.111 g/cm3 |
MDL: | MFCD00270324 |
LogP: | 0.91870 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2021299100-A1 | Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors | 20200316 |
WO-2021186324-A1 | Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors | 20200316 |
WO-2021174048-A1 | Gpr40 agonists | 20200228 |
WO-2021129584-A1 | Pd-l1 antagonist compound | 20191226 |
WO-2021065980-A1 | Bet degrader | 20190930 |
Complexity: | 164 |
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: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 156.078644241 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 43.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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