4-Butoxy-N-(3-cyanopyrimido(1,2-A)benzimidazol-2-YL)-3-methoxybenzamide
Basic information
- CAS
116477-73-7- Standard SMILES
CCCCOc1ccc(C(=O)Nc2nc3nc4ccccc4n3cc2C#N)cc1OC- InChIKey
TXUXUFPNOIVSMR-UHFFFAOYSA-N- Molecular formula
- C23H21N5O3
- Average molar mass
- 415.4 g/mol
- Monoisotopic mass
- 415.16443955
Names & identifiers
- Preferred name
- 4-Butoxy-N-(3-cyanopyrimido(1,2-A)benzimidazol-2-YL)-3-methoxybenzamide
- IUPAC
- 4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide
- English name
- 4-butoxy-N-{12-cyano-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,8,10,12-hexaen-11-yl}-3-methoxybenzamide
- Molecular formula
- C23H21N5O3
- Molecular weight
- 415.44
Names & synonyms
116477-73-74-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide4-BUTOXY-N-(3-CYANOPYRIMIDO(1,2-A)BENZIMIDAZOL-2-YL)-3-METHOXYBENZAMIDERefChem:520606663-554-84-Butoxy-N-(3-cyanobenzo[4,5]imidazo[1,2-a]pyrimidin-2-yl)-3-methoxybenzamideAKOS024423925AE-641/40198024Benzamide, 4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxy-4-butoxy-N-{12-cyano-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,8,10,12-hexaen-11-yl}-3-methoxybenzamide
Database identifiers
- CAS
116477-73-7- PubChem CID
- 5143530
- EC Number
- 663-554-8
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 667
Physicochemical properties
- Melting point
- 320 · 320-321 °C(Solv: N,N-dimethylformamide (68-12-2))
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 6.11 · 6.11±0.46(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H319-H335-H315
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H319-H335-H315
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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Related reactions
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Compound notes
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