Methyl 3-Bromo-5-cyanobenzoate - CAS 453566-15-9
Catalog: |
BB025842 |
Product Name: |
Methyl 3-Bromo-5-cyanobenzoate |
CAS: |
453566-15-9 |
Synonyms: |
3-bromo-5-cyanobenzoic acid methyl ester; methyl 3-bromo-5-cyanobenzoate |
IUPAC Name: | methyl 3-bromo-5-cyanobenzoate |
Description: | Methyl 3-Bromo-5-cyanobenzoate (CAS# 453566-15-9) is a useful research chemical. |
Molecular Weight: | 240.05 |
Molecular Formula: | C9H6BrNO2 |
Canonical SMILES: | COC(=O)C1=CC(=CC(=C1)C#N)Br |
InChI: | InChI=1S/C9H6BrNO2/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-4H,1H3 |
InChI Key: | DNNTVDNUUQKALF-UHFFFAOYSA-N |
LogP: | 2.10738 |
Publication Number | Title | Priority Date |
WO-2020198537-A1 | Modulators of mas-related g-protein receptor x4 and related products and methods | 20190328 |
US-2021032213-A1 | Modulators of mas-related g-protein receptor x4 and related products and methods | 20190328 |
WO-2019201297-A1 | Benzopyrazole compound used as rho kinase inhibitor | 20180418 |
EP-3782987-A1 | Benzopyrazole compound used as rho kinase inhibitor | 20180418 |
AU-2018252880-A1 | An isoxazole derivatives as nuclear receptor agonists and used thereof | 20170412 |
Complexity: | 245 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 238.95819 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 238.95819 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 50.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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