Basic information
- CAS
72908-87-3- Standard SMILES
O=C1CCNC(=O)c2[nH]ccc21- InChIKey
AAPGLCCSVSGLFH-UHFFFAOYSA-N- Molecular formula
- C8H8N2O2
- Average molar mass
- 164.16 g/mol
- Monoisotopic mass
- 164.0585775
Overview
6,7-Dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione has been reported in Stylissa massa, Phakellia fusca, and Stylissa carteri with data available.
Names & identifiers
- Preferred name
- Aldisine
- IUPAC
- 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
- English name
- 6,7-DIHYDRO-1H,5H-PYRROLO[2,3-C]AZEPINE-4,8-DIONE
- Molecular formula
- C8H8N2O2
- Molecular weight
- 164.16
Names & synonyms
6,7-dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dioneAldisinAldisineTDF8482E6RDTXSID40223211Pyrrolo(2,3-c)azepine-4,8(1H,5H)-dione, 6,7-dihydro-Pyrrolo[2,3-c]azepine-4,8(1H,5H)-dione, 6,7-dihydro-6,7-DIHYDROPYRROLO(2,3-C)AZEPINE-4,8(1H,5H)-DIONERefChem:110643DTXCID4014570272908-87-36,7-Dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione
Show more names
6,7-Dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)3,10-diazabicyclo[5.3.0]deca-8,11-diene-2,6-dioneAldisin 6,7-Dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione
1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dioneMFCD08166501CHEMBL3570471,5,6,7-TETRAHYDROPYRROLO(2,3-C)AZEPINE-4,8-DIONE1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepine-4,8-dioneUNII-TDF8482E6RSCHEMBL7844916AAPGLCCSVSGLFH-UHFFFAOYSA-N
Database identifiers
- CAS
72908-87-3- PubChem CID
- 3085877
- DTXSID
DTXSID40223211- ChEMBL
CHEMBL357047- UNII
- TDF8482E6R
- Nikkaji
- J810.992C
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 62 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 286 · 286-288℃
- Boiling point
- 555.9 · 555.9±39.0 °C(Predicted)
- Density
- 1.352 · 1.352±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 13.83 · 13.83±0.20(Predicted)
- FDA UNII
- 8482 E6R · TDF8482E6R
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers18 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
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Related reactions
6 records
Compound notes
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