Piperazin-4-ylacetophenone

HCID 97269CAS 51639-48-6

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Basic information

Standard SMILES: CC(=O)c1ccc(N2CCNCC2)cc1
InChIKey: KPXVKKBJROCIJB-UHFFFAOYSA-N
Molecular formula: C12H16N2O
Average molar mass: 204.27 g/mol
Monoisotopic mass: 204.12626314

Names & identifiers

Preferred name: Piperazin-4-ylacetophenone
IUPAC: 1-(4-piperazin-1-ylphenyl)ethanone
English name: 4'-PIPERAZINOACETOPHENONE
Molecular formula: C12H16N2O
Molecular weight: 204.27

Names & synonyms

Piperazin-4-ylacetophenoneEINECS 257-332-6DTXSID00199584NSC 109890RefChem:863397DTXCID60122075257-332-651639-48-61-(4-(piperazin-1-yl)phenyl)ethanone1-(4-acetylphenyl)piperazine1-(4-piperazin-1-ylphenyl)ethanone4'-Piperazinoacetophenone

Show more names

BUTTPARK 62\14-24LABOTEST-BB LT001382184'-azinebenzenethylone-Piperazinoacetophenone4-PIPERAZINEACETOPHENONEp-Piperazinoacetophenone

MFCD000059624-piperazinoacetophenone1-(4-(piperazin-1-yl)phenyl)ethan-1-one1-[4-(piperazin-1-yl)phenyl]ethan-1-one1-(4-Piperazin-1-yl-phenyl)ethanoneEthanone, 1-[4-(1-piperazinyl)phenyl]-1-[4-(piperazin-1-yl)phenyl]ethanone1-(4-Piperazin-1-yl-phenyl)-ethanone

Database identifiers

CAS: 51639-48-6
PubChem CID: 97269
DTXSID: DTXSID00199584
ChEMBL: CHEMBL166330
EC Number: 257-332-6
Nikkaji: J333F

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 32.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: 107 · 107-110 °C(lit.)
Boiling point: 342.77 °C · 342.77°C (rough estimate)
Density: 1.0565 · 1.0565 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: 2 · 2-8°C
solubility: Benzene (Slightly, Heated), Chloroform (Slightly), DMSO (Slightly, Heated)
pka: 8.8 · 8.80±0.10(Predicted)
form: Powder or Chunks
color: Yellow
InChI: 1S/C12H16N2O/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
InChIKey: KPXVKKBJROCIJB-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(cc1)N2CCNCC2
CAS DataBase Reference: 51639 · 51639-48-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Warning
Hazard statements: 314 · H314-H318-H315-H319-H335
Precautionary statements: 280 · P280-P309-P310-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-34-21/22
Safety Statements: 26 · 26-37/39
RIDADR: 3259 · 3259
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 8 · 8
HS Code: 29335990 · 29335990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3