4-Hydroxybicyclo[2.2.2]octane-1-carboxylic Acid - CAS 1127-13-5
Catalog: |
BB003029 |
Product Name: |
4-Hydroxybicyclo[2.2.2]octane-1-carboxylic Acid |
CAS: |
1127-13-5 |
Synonyms: |
4-hydroxy-1-bicyclo[2.2.2]octanecarboxylic acid; 4-hydroxybicyclo[2.2.2]octane-1-carboxylic acid |
IUPAC Name: | 4-hydroxybicyclo[2.2.2]octane-1-carboxylic acid |
Description: | 4-Hydroxy-bicyclo[2.2.2]octane-1-carboxylic acid can be used as reagent/reactant in preparation and structure activity relations of tricyclic imidazoline derivatives as potent and selective adenosine A1 receptor antagonists. |
Molecular Weight: | 170.21 |
Molecular Formula: | C9H14O3 |
Canonical SMILES: | C1CC2(CCC1(CC2)C(=O)O)O |
InChI: | InChI=1S/C9H14O3/c10-7(11)8-1-4-9(12,5-2-8)6-3-8/h12H,1-6H2,(H,10,11) |
InChI Key: | LXQJPKMORWPZGM-UHFFFAOYSA-N |
Storage: | Sealed in dry, Room Temperature |
LogP: | 1.15630 |
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-2019161213-A1 | Trialkyne linking agents and methods of use | 20180217 |
AU-2019220739-A1 | Trialkyne linking agents and methods of use | 20180217 |
CN-111698995-A | Triyne linkers and methods of use | 20180217 |
EP-3752166-A1 | Trialkyne linking agents and methods of use | 20180217 |
JP-2021517113-A | Trialkin binder and how to use | 20180217 |
Complexity: | 197 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 170.094294304 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 170.094294304 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 57.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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