Basic information
- CAS
2856-81-7- Standard SMILES
O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1- InChIKey
PQLYZHNINGGVMB-UHFFFAOYSA-N- Molecular formula
- C17H23FN2O
- Average molar mass
- 290.38 g/mol
- Monoisotopic mass
- 290.17944152
Overview
Russian drug; RN given refers to parent cpd; structure
Names & identifiers
- Preferred name
- Azabuperone
- IUPAC
- 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one
- English name
- Azabuperone
- Molecular formula
- C17H23FN2O
- Molecular weight
- 290.38
Names & synonyms
Azabuperone2856-81-7AzabuperonaAzabuperonumDTXSID10461869P043590EXDTXCID9026186RefChem:115899SID144205404AzabutyroneAzabuperone [INN]4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one
Show more names
1-Butanone, 1-(4-fluorophenyl)-4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1-(4-Fluorophenyl)-4-[3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-1-butanone
NCGC00160491-014'-Fluoro-4-(hexahydropyrrolo(1,2-a)pyrazin-2(1H)-yl)butyrophenoneAzabuperonum [INN-Latin]Azabuperona [INN-Spanish]4'-Fluoro-4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)butyrophenoneUNII-9P043590EXCBMicro_033930ChemDiv2_000206
Database identifiers
- CAS
2856-81-7- PubChem CID
- 18484
- DTXSID
DTXSID1046186- ChEMBL
CHEMBL1965536- UNII
- 9P043590EX
- Nikkaji
- J7.923E
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 355
Physicochemical properties
- Boiling point
- 155 · 155-165 °C(Press: 0.2 Torr)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- pka
- 8.2 · 8.20±0.20(Predicted)
- FDA UNII
- 9 P043590EX · 9P043590EX
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
Shanghai New Union Textra Import & Export Co., Ltd.[email protected]
Related reactions
1 records
Compound notes
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