Dimethyl Bicyclo[2.2.2]octane-1,4-dicarboxylate - CAS 1459-96-7
Catalog: |
BB010027 |
Product Name: |
Dimethyl Bicyclo[2.2.2]octane-1,4-dicarboxylate |
CAS: |
1459-96-7 |
Synonyms: |
bicyclo[2.2.2]octane-1,4-dicarboxylic acid dimethyl ester; dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate |
IUPAC Name: | dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate |
Description: | Dimethyl Bicyclo[2.2.2]octane-1,4-dicarboxylate (CAS# 1459-96-7) is used in preparation of cycloalkanecarboxamides and related compounds as modulators of the integrated stress pathway. |
Molecular Weight: | 226.27 |
Molecular Formula: | C12H18O4 |
Canonical SMILES: | COC(=O)C12CCC(CC1)(CC2)C(=O)OC |
InChI: | InChI=1S/C12H18O4/c1-15-9(13)11-3-6-12(7-4-11,8-5-11)10(14)16-2/h3-8H2,1-2H3 |
InChI Key: | HDOVTVDGSLEUSK-UHFFFAOYSA-N |
Boiling Point: | 273.6 °C at 760 mmHg |
Density: | 1.205 g/cm3 |
Appearance: | Solid |
LogP: | 1.67300 |
GHS Hazard Statement: | H302 (50%): 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-2021147360-A1 | Ssao inhibitors and use thereof | 20191029 |
US-2020347043-A1 | Modulators of the integrated stress pathway | 20190430 |
WO-2020223538-A1 | Substituted cycloalkyls as modulators of the integrated stress pathway | 20190430 |
TW-202106679-A | Modulators of the integrated stress pathway | 20190430 |
US-2020190318-A1 | Polyesters with specified crystallization half-times | 20181213 |
Complexity: | 265 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 226.12050905 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 226.12050905 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 52.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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