Basic information
- CAS
332063-14-6- Standard SMILES
Oc1ccc(Cl)cc1C1Oc2ccc(Br)cc2C2CC(c3cccs3)=NN21- InChIKey
KQPJDMCPQOMDIQ-UHFFFAOYSA-N- Molecular formula
- C20H14BrClN2O2S
- Average molar mass
- 461.8 g/mol
- Monoisotopic mass
- 459.96479
Names & identifiers
- Preferred name
- 2-[9-Bromo-2-(2-thienyl)-1,10B-dihydropyrazolo[1,5-C][1,3]benzoxazin-5-YL]-4-chlorophenol
- IUPAC
- 2-(9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-4-chlorophenol
- English name
- 2-[9-Bromo-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
- Molecular formula
- C20H14BrClN2O2S
- Molecular weight
- 461.76
Names & synonyms
Oprea1_134548Oprea1_567276AKOS000618462AKOS024304832ST502424992-(2-bromo-9-(2-thienyl)(6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazaperhydroi n-6-yl))-4-chlorophenol2-[9-BROMO-2-(2-THIENYL)-1,10B-DIHYDROPYRAZOLO[1,5-C][1,3]BENZOXAZIN-5-YL]-4-CHLOROPHENOLPhenol, 2-[9-bromo-1,10b-dihydro-2-(2-thienyl)-5H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chloro-
Database identifiers
- CAS
332063-14-6- PubChem CID
- 3122007
- EC Number
- 160-099-2
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 73.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 596
Physicochemical properties
- Boiling point
- 543.701 · 543.701±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.726 · 1.726±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.984 · 8.984±0.48(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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