Methyl 4-(Bromomethyl)-3-nitrobenzoate - CAS 88089-94-5
Catalog: |
BB038732 |
Product Name: |
Methyl 4-(Bromomethyl)-3-nitrobenzoate |
CAS: |
88089-94-5 |
Synonyms: |
4-(bromomethyl)-3-nitrobenzoic acid methyl ester; methyl 4-(bromomethyl)-3-nitrobenzoate |
IUPAC Name: | methyl 4-(bromomethyl)-3-nitrobenzoate |
Description: | Methyl 4-(Bromomethyl)-3-nitrobenzoate (CAS# 88089-94-5) is a useful reactant used for the preparation of nitrobenzyl-substituted α-hydroxy esters, (hydroxy)oxindoles, and benzosultams. |
Molecular Weight: | 274.07 |
Molecular Formula: | C9H8BrNO4 |
Canonical SMILES: | COC(=O)C1=CC(=C(C=C1)CBr)[N+](=O)[O-] |
InChI: | InChI=1S/C9H8BrNO4/c1-15-9(12)6-2-3-7(5-10)8(4-6)11(13)14/h2-4H,5H2,1H3 |
InChI Key: | HYGYRBBZOHUETE-UHFFFAOYSA-N |
LogP: | 2.79950 |
Publication Number | Title | Priority Date |
AU-2018288018-A1 | Small molecule modulators of human sting | 20170622 |
CA-3067257-A1 | Small molecule modulators of human sting | 20170622 |
CN-111132972-A | Small molecule modulators of human STING | 20170622 |
EP-3642197-A1 | Heterocyclic small molecule modulators of human sting | 20170622 |
EP-3642198-A1 | Small molecule modulators of human sting | 20170622 |
Complexity: | 253 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 272.96367 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 272.96367 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 72.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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