2-[4-(4-Nitrobenzoyl)piperazin-1-yl]pyrimidine
Basic information
- CAS
546083-14-1- Standard SMILES
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccn2)CC1- InChIKey
NYJNVZXYNPDHLE-UHFFFAOYSA-N- Molecular formula
- C15H15N5O3
- Average molar mass
- 313.31 g/mol
- Monoisotopic mass
- 313.11748936
Names & identifiers
- Preferred name
- 2-[4-(4-Nitrobenzoyl)piperazin-1-yl]pyrimidine
- IUPAC
- (4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
- English name
- 2-[4-(4-Nitrobenzoyl)piperazin-1-yl]pyrimidine
- Molecular formula
- C15H15N5O3
- Molecular weight
- 313.31
Names & synonyms
2-[4-(4-nitrobenzoyl)piperazin-1-yl]pyrimidine546083-14-1(4-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone2-(4-{4-nitrobenzoyl}-1-piperazinyl)pyrimidineMFCD00860994(4-nitrophenyl)[4-(pyrimidin-2-yl)piperazin-1-yl]methanone(4-Nitrophenyl)(4-(pyrimidin-2-yl)piperazin-1-yl)methanoneCambridge id 7315505Oprea1_390640MLS001180661CHEMBL1896266DTXSID501328448
Show more names
Methanone, (4-nitrophenyl)[4-(2-pyrimidinyl)-1-piperazinyl]-
HMS2778L09STK433609AKOS002696816SMR000476912CS-0453607ST509407274-nitrophenyl 4-pyrimidin-2-ylpiperazinyl ketone4Y-0252
Database identifiers
- CAS
546083-14-1- PubChem CID
- 843085
- DTXSID
DTXSID501328448- ChEMBL
CHEMBL1896266
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 419
Experimental & physicochemical properties
Solubility46.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 576.8 · 576.8±60.0 °C(Predicted)
- Density
- 1.373 · 1.373±0.06 g/cm3(Predicted)
- pka
- 4.87 · 4.87±0.33(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2933599590 · 2933599590
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933599590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Related reactions
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Compound notes
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