1-(4-methylpiperazin-1-yl)-3-(10H-phenothiazin-10-yl)propan-1-one

• ChemBase ID: 176098
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CCC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCN1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C20H23N3OS/c1-21-12-14-22(15-13-21)20(24)10-11-23-16-6-2-4-8-18(16)25-19-9-5-3-7-17(19)23/h2-9H,10-15H2,1H3
• InChIKey: OELLRNXFVAVVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)-3-(10H-phenothiazin-10-yl)propan-1-one
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)-3-(phenothiazin-10-yl)propan-1-one
• Synonyms: 1-Methyl-4-(3-phenothiazin-10-ylpropionyl)piperazine; 1-methyl-4-[1-oxo-3-(10H-phenothiazin-10-yl)propyl]piperazine; 1-(4-Methyl-1-piperazinyl)-3-(10H-phenothiazin-10-yl)-1-propanone; 1'-Oxo Perazine

Database IDs

• CAS Number: 91508-47-3
• PubChem SID: 164232008
• PubChem CID: 368245

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4898715
• LogD (pH = 7.4): 2.8920562
• Log P: 3.0548763
• Molar Refractivity: 104.5167 cm^3
• Polarizability: 40.112614 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Pale Green Solid

DETAILS

Toronto Research Chemicals - O870070

Perazine intermediate.