Basic information
- CAS
138865-23-3- Standard SMILES
O=C1Nc2ccccc2C(=O)N2CCC[C@@H]12- InChIKey
MXBNEEHQIDLPLQ-JTQLQIEISA-N- Molecular formula
- C12H12N2O2
- Average molar mass
- 216.24 g/mol
- Monoisotopic mass
- 216.08987763
Names & identifiers
- Preferred name
- (S)-(+)-2,3-Dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione
- IUPAC
- (6aS)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
- English name
- (S)-(+)-2,3-Dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione
- Molecular formula
- C12H14N2O3
- Molecular weight
- 234.26
Names & synonyms
(S)-(+)-2,3-Dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione(6aS)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dionePBD-5,11-dioneMFCD00075201(S)-1,2,3,11a-tetrahydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-5,11(10H)-dione(S)-2,3-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-5,11(10H,11aH)-dione(11aS)-2,3-Dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione;(S)-(+)-2,3-Dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione;1,2,3,11a-Tetrahydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-5,11(10H)-dione;Oprea1_043936CHEMBL388863SCHEMBL7270310CHEBI:181479MXBNEEHQIDLPLQ-JTQLQIEISA-N
Show more names
(S)-1,2,3,11A-TETRAHYDRO-10H-PYRROLO[2,1-C][1,4]-BENZODIAZEPINE-5,11-DIONE
AKOS000773648NCGC00160211-01CS-0324402G84592SR-01000375357SR-01000375357-1(11aS)-1,2,3,10,11,11a-Hexahydro-5H-Pyrrolo[2,1-c][1,4]Benzodiazepin-5,11-Dione(S)-(+)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazapine-5,11(10H,11aH)-dione
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 49.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Melting point
- 218 · 218-220 °C(lit.)
- WGK Germany
- 3 · 3
- HS Code
- 29339900 · 29339900
Safety & regulation
Safety data
- wgk
- 3
- hs_code
- 29339900
Chemistry & industry
Suppliers4 total
凯试（上海）科技有限公司021-50135380 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Additional notes
DefinitionChEBI: (S)-(+)-2,3-Dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione is a benzodiazepine.
Related reactions
4 records
Compound notes
Loading…