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

• ChemBase ID: 176954
• Molecular Formular: C15H13NOS
• Molecular Mass: 255.33482
• Monoisotopic Mass: 255.07178504
• SMILES: c1ccc2c(c1)Sc1c(N2C(=O)CC)cccc1
• Canonical SMILES: CCC(=O)N1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C15H13NOS/c1-2-15(17)16-11-7-3-5-9-13(11)18-14-10-6-4-8-12(14)16/h3-10H,2H2,1H3
• InChIKey: NCDUBBOHHQXHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10H-phenothiazin-10-yl)propan-1-one
• IUPAC Traditional name: 1-(phenothiazin-10-yl)propan-1-one
• Synonyms: 1-(10H-Phenothiazin-10-yl)-1-propanone; 10-Propionylphenothiazine; N-(1-Oxopropyl)phenothiazine; N-Propionylphenothiazine; NSC 55093; N-Propionyl Phenothiazine

Database IDs

• CAS Number: 6622-75-9
• PubChem SID: 164232864
• PubChem CID: 81096

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6490202
• LogD (pH = 7.4): 3.6490202
• Log P: 3.6490202
• Molar Refractivity: 75.0675 cm^3
• Polarizability: 28.94825 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone
• Apperance: Yellow Crystalline Solid

DETAILS

Toronto Research Chemicals - P811230

A novel Phenothiazine (P318040) derivative as cholinesterase inhibitor.

REFERENCES

• Bartus, R., et al.: Science, 217, 408 (1982)
• Saxena, A., et al.: Biochemistry, 36, 14642 (1982)
• Doody, R., et al.: J. Clin. Psychiatry, 64, 11 (1982)
• Savini, L., et al.: J. Med. Chem., 46, 1 (1982)