2-(4-Bromophenyl)-4,4-dimethyl-4,5-dihydrooxazole

HCID 403395

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Basic information

CAS: 32664-14-5
Standard SMILES: CC1(C)COC(c2ccc(Br)cc2)=N1
InChIKey: GXWMQSSSRSHOBL-UHFFFAOYSA-N
Molecular formula: C11H12BrNO
Average molar mass: 254.12 g/mol
Monoisotopic mass: 253.0102261

Names & identifiers

Preferred name: 2-(4-Bromophenyl)-4,4-dimethyl-4,5-dihydrooxazole
IUPAC: 2-(4-bromophenyl)-4,4-dimethyl-5H-1,3-oxazole
English name: 2-(4-Bromo-phenyl)-4,4-dimethyl-4,5-dihydro-oxazole
Molecular formula: C11H12BrNO
Molecular weight: 254.12

Names & synonyms

32664-14-52-(4-bromophenyl)-4,4-dimethyl-4,5-dihydrooxazoleRefChem:10611762-(4-Bromophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole2-(4-bromophenyl)-4,4-dimethyl-5H-1,3-oxazole2-(4-BROMO-PHENYL)-4,4-DIMETHYL-4,5-DIHYDRO-OXAZOLEMFCD008083782-(4-BROMOPHENYL)-4,5-DIHYDRO-4,4-DIMETHYLOXAZOLE2-(4-bromophenyl)-4,4-dimethyl-5H-oxazole4,4-dimethyl-2-(4-bromophenyl)-2-oxazolineF2189-00862-(4-Bromophenyl)-4,4-dimethyl-2-oxazoline; 2-(4-Bromophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole; 2-(4-Bromophenyl)-4,4-dimethyl-4,5-dihydrooxazole; 2-(4-Bromophenyl)-4,4-dimethyloxazoline; 2-(4-Bromophenyl)-4,5-dihydro-4,4-dimethyloxazole;2-(p-Bromophenyl)-4,4-dimethyl-2-oxazoline

Show more names

2-(4-BrPh)-OxazolineOxazole, 2-(4-bromophenyl)-4,5-dihydro-4,4-dimethyl-

Oxazole, 4,5-dihydro-2-(4-bromophenyl)-4,4-dimethyl-2-(4-bromophenyl)-4,4-dimethyl-2-oxazoline2-(4-bromophenyl)-4,5-dihydro-4,4-dimethyl-oxazoleSCHEMBL1763999Oxazole,2-(4-bromophenyl)-4,5-dihydro-4,4-dimethyl-2-(4-bromophenyl)-4,4-dimethyl4,5-dihydro-1,3-oxazoleDTXSID80328032SMSSF-0018186

Database identifiers

CAS: 32664-14-5
PubChem CID: 403395
DTXSID: DTXSID80328032
Nikkaji: J1.632.242C

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 21.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 242

Physicochemical properties

storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, DCM, Ethyl Acetate
form: Solid
color: White
InChI: InChI=1S/C11H12BrNO/c1-11(2)7-14-10(13-11)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3
InChIKey: GXWMQSSSRSHOBL-UHFFFAOYSA-N
SMILES: O1CC(C)(C)N=C1C1=CC=C(Br)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H320-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H320-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4,4-Dimethyl-2-(4-bromophenyl)-2-oxazoline is an potential substituent in the synthesis of new series of potent benzodiazepine γ-secretase inhibitors with potential use in the treatment of Alzheimer’s disease.