Basic information
- CAS
27158-93-6- Standard SMILES
c1cc2c3c(c1)ccn3CCNC2- InChIKey
SCHWVSIGGZUEGI-UHFFFAOYSA-N- Molecular formula
- C11H12N2
- Average molar mass
- 172.23 g/mol
- Monoisotopic mass
- 172.10004839
Names & identifiers
- Preferred name
- Pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,3,4-tetrahydro-
- IUPAC
- 1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene
- English name
- 1,2,3,4-Tetrahydropyrrolo[3,2,1-jk][1,4]benzodiazepine
- Molecular formula
- C11H12N2
- Molecular weight
- 172.23
Names & synonyms
27158-93-61,2,3,4-tetrahydro[1,4]diazepino[6,7,1-hi]indole1,2,3,4-Tetrahydro-[1,4]diazepino[6,7,1-hi]indolePyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,3,4-tetrahydro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene1,10-Diazatricyclo[6.4.1.0,4,13]trideca-2,4,6,8(13)-tetraeneBRN 09579931,2,3,4-Tetrahydropyrrolo(3,2,1-jk)(1,4)benzodiazepineSCHEMBL19305557SCHEMBL19305561SCHEMBL19305562SCHEMBL21828453
Show more names
1,2,3,4-Tetrahydropyrrolo[3,2,1-jk][1,4]benzodiazepinePyrrolo[3,2,1-jk][1,4]benzodiazepine, 1,2,3,4-tetrahydro-
SCHEMBL29407494DTXSID20181628CBA15893MFCD01687094AKOS026744806EN300-189237F4687681,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene
Database identifiers
- CAS
27158-93-6- PubChem CID
- 213867
- DTXSID
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 17 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Boiling point
- 354.9 · 354.9±30.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 10.07 · 10.07±0.20(Predicted)
Chemistry & industry
Suppliers4 total
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
武汉艾瑞尔化学科技有限公司18986259541 18986259541 · [email protected]
武汉凯美克化学科技有限公司027-87342388 18086026008 · [email protected]
诺圣华控股集团有限公司+86-023-62871537 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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