4-Phenylamino-2,3-dihydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile
Basic information
- CAS
305331-92-4- Standard SMILES
N#Cc1c2c(c(Nc3ccccc3)n3c1nc1ccccc13)CCC2- InChIKey
RBWAKOAIEBEJDV-UHFFFAOYSA-N- Molecular formula
- C21H16N4
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.13749653
Names & identifiers
- Preferred name
- 4-Phenylamino-2,3-dihydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile
- IUPAC
- 16-anilino-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
- English name
- 11-(phenylamino)-2,3-dihydro-1H-benzo[4,5]imidazo[1,2-a]cyclopenta[d]pyridine-4-carbonitrile
- Molecular formula
- C21H16N4
- Molecular weight
- 324.38
Names & synonyms
11-ANILINO-2,3-DIHYDRO-1H-CYCLOPENTA[4,5]PYRIDO[1,2-A]BENZIMIDAZOLE-4-CARBONITRILE11-(phenylamino)-2,3-dihydro-1H-benzo[4,5]imidazo[1,2-a]cyclopenta[d]pyridine-4-carbonitrileMLS000563379ChemDiv3_001593Oprea1_144979Oprea1_867539CHEMBL1569055HMS1477I09HMS2163K19HMS3321I07SMSF0008859STL327645
Show more names
1H-Cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile, 2,3-dihydro-11-(phenylamino)-
AKOS000542411CB007144-Phenylamino-2,3-dihydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrileIDI1_020559305331-92-4SMR000174357EU-0071626ST50222201
Database identifiers
- CAS
305331-92-4- PubChem CID
- 743374
- ChEMBL
CHEMBL1569055- EC Number
- 147-777-3
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 533
Physicochemical properties
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 5.71 · 5.71±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 Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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