Methyl 4-bromo-5-methyl-3-isoxazolecarboxylate - CAS 850832-54-1
Catalog: |
BB037463 |
Product Name: |
Methyl 4-bromo-5-methyl-3-isoxazolecarboxylate |
CAS: |
850832-54-1 |
Synonyms: |
methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate |
IUPAC Name: | methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate |
Description: | Methyl 4-bromo-5-methyl-3-isoxazolecarboxylate (CAS# 850832-54-1) is a useful research chemical. |
Molecular Weight: | 220.02 |
Molecular Formula: | C6H6BrNO3 |
Canonical SMILES: | CC1=C(C(=NO1)C(=O)OC)Br |
InChI: | InChI=1S/C6H6BrNO3/c1-3-4(7)5(8-11-3)6(9)10-2/h1-2H3 |
InChI Key: | JNKCVGKAKCWGIU-UHFFFAOYSA-N |
MDL: | MFCD12028409 |
LogP: | 1.53210 |
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 |
EP-2935253-B1 | Novel heterocyclic compounds as bromodomain inhibitors | 20121221 |
JP-2016507496-A | Novel heterocyclic compounds as bromodomain inhibitors | 20121221 |
US-2014179648-A1 | Novel Heterocyclic Compounds as Bromodomain Inhibitors | 20121221 |
US-2016130228-A1 | Novel Heterocyclic Compounds as Bromodomain Inhibitors | 20121221 |
US-2017143731-A1 | Novel heterocyclic compounds as bromodomain inhibitors | 20121221 |
Complexity: | 164 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 218.95311 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 218.95311 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 52.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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