Dimethyl Bicyclo[1.1.1]pentane-1,3-dicarboxylate - CAS 115913-32-1
Catalog: |
BB003647 |
Product Name: |
Dimethyl Bicyclo[1.1.1]pentane-1,3-dicarboxylate |
CAS: |
115913-32-1 |
Synonyms: |
bicyclo[1.1.1]pentane-1,3-dicarboxylic acid dimethyl ester; dimethyl bicyclo[1.1.1]pentane-1,3-dicarboxylate |
IUPAC Name: | dimethyl bicyclo[1.1.1]pentane-1,3-dicarboxylate |
Description: | Dimethyl Bicyclo[1.1.1]pentane-1,3-dicarboxylate (CAS# 115913-32-1) is a useful reagent for preparation of terminally functionalized [n]staffanes. |
Molecular Weight: | 184.19 |
Molecular Formula: | C9H12O4 |
Canonical SMILES: | COC(=O)C12CC(C1)(C2)C(=O)OC |
InChI: | InChI=1S/C9H12O4/c1-12-6(10)8-3-9(4-8,5-8)7(11)13-2/h3-5H2,1-2H3 |
InChI Key: | TWMHLEILGHXLSY-UHFFFAOYSA-N |
Appearance: | White to off-white powder or solid |
Storage: | Sealed in dry, Room Temperature |
MDL: | MFCD23106317 |
LogP: | 0.50270 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020168148-A1 | Substituted bicyclic compounds as farnesoid x receptor modulators | 20190215 |
US-2020109148-A1 | Cardiac sarcomere inhibitors | 20180831 |
WO-2020047447-A1 | Cardiac sarcomere inhibitors | 20180831 |
WO-2019234115-A1 | Alkoxy-substituted pyridinyl derivatives as lpa1 receptor antagonists and their use in the treatment of fibrosis | 20180607 |
TW-202016090-A | Pyridyl derivatives substituted with alkoxy groups | 20180607 |
PMID | Publication Date | Title | Journal |
11472120 | 20010418 | Partially bridge-fluorinated dimethyl bicyclo[1.1.1]pentane-1,3-dicarboxylates: preparation and NMR spectra | Journal of the American Chemical Society |
Complexity: | 227 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 184.07355886 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 184.07355886 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 52.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.2 |
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