3-Bromo-4-(methoxycarbonyl)benzoic Acid - CAS 264272-63-1
Catalog: |
BB071141 |
Product Name: |
3-Bromo-4-(methoxycarbonyl)benzoic Acid |
CAS: |
264272-63-1 |
Synonyms: |
3-Bromo-4-(methoxycarbonyl)benzoic Acid |
IUPAC Name: | 3-bromo-4-methoxycarbonylbenzoic acid |
Description: | 3-Bromo-4-(methoxycarbonyl)benzoic Acid is a reactant used in the synthesis and biological evaluation of retinoid x receptor-selective agonists. |
Molecular Weight: | 259.05 |
Molecular Formula: | C9H7BrO4 |
Canonical SMILES: | COC(=O)C1=C(C=C(C=C1)C(=O)O)Br |
InChI: | InChI=1S/C9H7BrO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12) |
InChI Key: | ZJGOZXACDNCTSA-UHFFFAOYSA-N |
References: | Furmick, J. et al. ChemMedChem., 7, 1551 (2012)'. |
Complexity: | 241 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 257.95277 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 257.95277 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 63.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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