Methyl 4-Bromo-2-(methylsulfonyl)benzoate - CAS 773134-43-3
Catalog: |
BB035885 |
Product Name: |
Methyl 4-Bromo-2-(methylsulfonyl)benzoate |
CAS: |
773134-43-3 |
Synonyms: |
4-bromo-2-methylsulfonylbenzoic acid methyl ester; methyl 4-bromo-2-methylsulfonylbenzoate |
IUPAC Name: | methyl 4-bromo-2-methylsulfonylbenzoate |
Description: | Methyl 4-bromo-2-(methylsulfonyl)benzoate has been used in the synthesis of Alkynylphenoxyacetic Acid CRTH2 (DP2) Receptor Antagonists for the Treatment of Allergic Inflammatory Diseases. |
Molecular Weight: | 293.13 |
Molecular Formula: | C9H9BrO4S |
Canonical SMILES: | COC(=O)C1=C(C=C(C=C1)Br)S(=O)(=O)C |
InChI: | InChI=1S/C9H9BrO4S/c1-14-9(11)7-4-3-6(10)5-8(7)15(2,12)13/h3-5H,1-2H3 |
InChI Key: | OMTWUICAKUOXOV-UHFFFAOYSA-N |
LogP: | 2.72000 |
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-2021101911-A1 | Benzoxazinone compounds as klk5/7 dual inhibitors | 20191001 |
WO-2021067335-A1 | Benzoxazinone compounds as klk5/7 dual inhibitors | 20191001 |
WO-2020102100-A1 | Compounds and compositions for treating conditions associated with nlrp activity | 20181113 |
WO-2020002611-A1 | Novel lxr modulators with bicyclic core moiety | 20180628 |
TW-202019907-A | Novel LXR regulator containing a bicyclic core | 20180628 |
Complexity: | 333 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 291.94049 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 291.94049 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 68.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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