3,9-Diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-triene
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Basic information
- CAS
24919-43-5- Standard SMILES
c1ccc2c(c1)CN1CCCC1CN2- InChIKey
QZLFCLRNSOXWFA-UHFFFAOYSA-N- Molecular formula
- C12H16N2
- Average molar mass
- 188.27 g/mol
Names & identifiers
- Preferred name
- 3,9-Diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-triene
- IUPAC
- 6,6a,7,8,9,11-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine
- English name
- 3,9-diazatricyclo[8.4.0.0,3,7]tetradeca-1(14),10,12-triene
- Molecular formula
- C12H16N2
- Molecular weight
- 188.27
Names & synonyms
24919-43-53,9-diazatricyclo[8.4.0.0,3,7]tetradeca-1(14),10,12-triene3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-trieneNSC6784886,6a,7,8,9,11-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine2,3,5,10,11,11a-Hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepineCHEMBL1983108SCHEMBL11862911MFCD02167967AKOS004123174AKOS022486699NSC-678488
Show more names
1H-Pyrrolo[2,1-c][1,4]benzodiazepine, 2,3,5,10,11,11a-hexahydro-
NCI60_028100SY178370CS-0249681EN300-44827D85507AH-632/14361002Z3360801902,3,5,10,11,11a-Hexahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepine
Database identifiers
- CAS
24919-43-5- PubChem CID
- 386459
- ChEMBL
CHEMBL1983108- EC Number
- 112-975-0
- Nikkaji
- J3.547.680F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 15.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Boiling point
- 320 · 320.0±21.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- pka
- 8.58 · 8.58±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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 Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
1 records
Compound notes
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