[3-(4-Phenylpiperazine-1-carbonyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
Basic information
- CAS
104560-28-3- Standard SMILES
O=C(c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1- InChIKey
ANIYBQKJLOCTTB-UHFFFAOYSA-N- Molecular formula
- C28H30N4O2
- Average molar mass
- 454.6 g/mol
- Monoisotopic mass
- 454.23687621
Names & identifiers
- Preferred name
- [3-(4-Phenylpiperazine-1-carbonyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
- IUPAC
- [3-(4-phenylpiperazine-1-carbonyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
- English name
- benzene-1,3-diylbis[(4-phenylpiperazin-1-yl)methanone]
- Molecular formula
- C28H30N4O2
- Molecular weight
- 454.56
Names & synonyms
MLS000106319ZINC631060SMR000103288SR-01000406947Oprea1_705260MLS002539715CHEMBL1490390SCHEMBL10722489HMS1608B12HMS2445I05MFCD00784201STK057664
Show more names
benzene-1,3-diylbis[(4-phenylpiperazin-1-yl)methanone]Piperazine, 1,1'-(1,3-phenylenedicarbonyl)bis[4-phenyl- (9CI)(3-(4-PHENYL-PIPERAZINE-1-CARBONYL)-PHENYL)-(4-PHENYL-PIPERAZIN-1-YL)-METHANONE
ZINC00631060[3-(4-phenylpiperazine-1-carbonyl)phenyl]-(4-phenylpiperazin-1-yl)methanoneAKOS000670934ST011849ZINC000000631060SR-01000406947-1SR-01000406947-3(1,3-phenylene)bis[(4-phenylpiperazin-1-yl)methanone]
Database identifiers
- CAS
104560-28-3- PubChem CID
- 984602
- ChEMBL
CHEMBL1490390- EC Number
- 163-636-9
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 47.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 616
Physicochemical properties
- Boiling point
- 693.1 · 693.1±55.0 °C(Predicted)
- Density
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- pka
- 3.24 · 3.24±0.10(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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