1-(10H-phenothiazin-2-yl)propan-1-one

• ChemBase ID: 176955
• Molecular Formular: C15H13NOS
• Molecular Mass: 255.33482
• Monoisotopic Mass: 255.07178504
• SMILES: c1ccc2c(c1)Sc1c(N2)cc(cc1)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc2c(c1)Nc1c(S2)cccc1
• InChI: InChI=1S/C15H13NOS/c1-2-13(17)10-7-8-15-12(9-10)16-11-5-3-4-6-14(11)18-15/h3-9,16H,2H2,1H3
• InChIKey: XPGPHJNCOZQFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10H-phenothiazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(10H-phenothiazin-2-yl)propan-1-one
• Synonyms: 1-(10H-Phenothiazin-2-yl)-1-propanone; 1-Phenothiazin-2-yl-1-propanone; 2-Propionyl Phenothiazine

Database IDs

• CAS Number: 92-33-1
• PubChem SID: 164232865
• PubChem CID: 66705

CALCULATED PROPERTIES

• Acid pKa: 16.648743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8868585
• LogD (pH = 7.4): 3.8868587
• Log P: 3.8868587
• Molar Refractivity: 76.2 cm^3
• Polarizability: 28.954086 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Orange Solid
• Melting Point: 170-172°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P811250

A novel Phenothiazine (P318040) derivative, neuroplegic compound.