8-BR-4-PR-2-Thiophen-2-YL-1,9B-dihydro-5-oxa-3,3A-diaza-cyclopenta(A)naphthalene
Basic information
- CAS
332062-94-9- Standard SMILES
CCCC1Oc2ccc(Br)cc2C2CC(c3cccs3)=NN12- InChIKey
LZBHSVAGOMLYBQ-UHFFFAOYSA-N- Molecular formula
- C17H17BrN2OS
- Average molar mass
- 377.3 g/mol
- Monoisotopic mass
- 376.0245
Names & identifiers
- Preferred name
- 8-BR-4-PR-2-Thiophen-2-YL-1,9B-dihydro-5-oxa-3,3A-diaza-cyclopenta(A)naphthalene
- IUPAC
- 9-bromo-5-propyl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
- English name
- 8-Br-4-Pr-2-thiophen-2-yl-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta(a)naphthalene
- Molecular formula
- C17H17BrN2OS
- Molecular weight
- 377.3
Names & synonyms
Oprea1_757871Oprea1_875913AKOS0244221448-BR-4-PR-2-THIOPHEN-2-YL-1,9B-DIHYDRO-5-OXA-3,3A-DIAZA-CYCLOPENTA(A)NAPHTHALENE5H-Pyrazolo[1,5-c][1,3]benzoxazine, 9-bromo-1,10b-dihydro-5-propyl-2-(2-thienyl)-
Database identifiers
- CAS
332062-94-9- PubChem CID
- 4154142
- EC Number
- 165-353-6
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 446
Physicochemical properties
- Boiling point
- 465.234 · 465.234±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.569 · 1.569±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.598 · 3.598±0.40(predicted)
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