6-Bromo-2H-1,4-benzoxazin-3(4H)-one - CAS 24036-52-0
Catalog: |
BB018300 |
Product Name: |
6-Bromo-2H-1,4-benzoxazin-3(4H)-one |
CAS: |
24036-52-0 |
Synonyms: |
6-bromo-4H-1,4-benzoxazin-3-one; 6-bromo-4H-1,4-benzoxazin-3-one |
IUPAC Name: | 6-bromo-4H-1,4-benzoxazin-3-one |
Description: | 6-Bromo-2H-1,4-benzoxazin-3(4H)-one (CAS# 24036-52-0) is used in the synthesis of substituted benzoxazinones; selective 5-HT6 antagonists used for treating central nervous system diseases and gastrointestinal tract disorders. |
Molecular Weight: | 228.04 |
Molecular Formula: | C8H6BrNO2 |
Canonical SMILES: | C1C(=O)NC2=C(O1)C=CC(=C2)Br |
InChI: | InChI=1S/C8H6BrNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11) |
InChI Key: | UQCFMEFQBSYDHY-UHFFFAOYSA-N |
Boiling Point: | 376.8 °C at 760 mmHg |
Density: | 1.676 g/cm3 |
MDL: | MFCD00461173 |
LogP: | 1.91800 |
GHS Hazard Statement: | H302 (88.37%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021190727-A1 | Compounds and their use in the treatment of bacterial infection | 20200324 |
WO-2020103884-A1 | Cyclic Ureas | 20181120 |
EP-3883925-A1 | Cyclic ureas | 20181120 |
KR-20210106441-A | cyclic urea | 20181120 |
US-2021292305-A1 | Cyclic Ureas | 20181120 |
Complexity: | 198 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 226.95819 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 226.95819 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 38.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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