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12-Ethyl-11-methyl-13-[4-(pyridin-2-yl)piperazin-1-yl]-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile

HCID 984670
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Basic information

CAS
305333-13-5
Standard SMILES
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccn2)CC1
InChIKey
KWNXSLZVKHIZMK-UHFFFAOYSA-N
Molecular formula
C24H24N6
Average molar mass
396.5 g/mol
Monoisotopic mass
396.20624479

Names & identifiers

Preferred name
12-Ethyl-11-methyl-13-[4-(pyridin-2-yl)piperazin-1-yl]-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile
IUPAC
2-ethyl-3-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
English name
2-ethyl-3-methyl-1-(4-(pyridin-2-yl)piperazin-1-yl)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
Molecular formula
C24H24N6
Molecular weight
396.49

Names & synonyms

305333-13-512-ethyl-11-methyl-13-[4-(pyridin-2-yl)piperazin-1-yl]-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile2-ethyl-3-methyl-1-(4-(pyridin-2-yl)piperazin-1-yl)benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile2-ethyl-3-methyl-1-[4-(pyridin-2-yl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrileOprea1_629093Oprea1_808132STK105874AKOS0016533202-ethyl-3-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrileST50053101SR-01000502016SR-01000502016-1
Show more names
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-ethyl-3-methyl-1-[4-(2-pyridinyl)-1-piperazinyl]-
F1126-00942-ETHYL-3-METHYL-1-[4-(2-PYRIDINYL)-1-PIPERAZINYL]PYRIDO[1,2-A]BENZIMIDAZOLE-4-CARBONITRILE3-ethyl-2-methyl-4-(4-(2-pyridyl)piperazinyl)-5-hydropyridino[1,2-a]benzimidaz olecarbonitrile

Database identifiers

CAS
305333-13-5
PubChem CID
984670
EC Number
164-105-4

Properties

Computed structural properties

XLogP
5.4
Topological polar surface area
60.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
3
Heavy atoms
30
Formal charge
0
Complexity
637

Physicochemical properties

Density
1.26 · 1.26±0.1 g/cm3(Predicted)
pka
8.43 · 8.43±0.19(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 · 4 items

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%)

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