Basic information
- CAS
65576-39-8- Standard SMILES
CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1- InChIKey
VSWBSWWIRNCQIJ-GJZGRUSLSA-N- Molecular formula
- C17H16ClNO
- Average molar mass
- 285.8 g/mol
- Monoisotopic mass
- 285.0920418
Overview
(R,R)-asenapine is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration. It is a conjugate base of a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine.
Names & identifiers
- Preferred name
- Trans-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole (e)-2-butenedioate
- IUPAC
- (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
- English name
- (3aS,12bS)-2-Methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole
- Molecular formula
- C17H17NO
- Molecular weight
- 251.32
Names & synonyms
65576-39-8Trans-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole (e)-2-butenedioateTrans-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole (e)-2-butenedioateRefChem:898722856-123-2(R,R)-asenapineAsenapine free base(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrroleNCGC00188689-01(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaeneDTXCID3028974Asenapine Impurity 2
Show more names
(3aS,12bS)-2-Methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-
CHEBI:71246CAS-65576-45-6(3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole; 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-; Asenapine; Saphris; Sycrest65576-45-6 (free)Asenapine (Standard)SCHEMBL114123orb1705111SCHEMBL29608307
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 12.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 363
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 332.5 · 332.5±31.0 °C(Predicted)
- Density
- 1.141 · 1.141±0.06 g/cm3(Predicted)
- pka
- 9.65 · 9.65±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Pharmacology
ATC CodeN05AH05
Suppliers3 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
中山市睿思生物技术有限公司13715524166 13326948089 · [email protected]
济南睿思医药技术有限公司0531-0531-69900633 19963472814 · [email protected]
Additional notes
DefinitionChEBI: (R,R)-asenapine is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration. It is a conjugate base of a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…