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

• ChemBase ID: 174291
• Molecular Formular: C15H13NOS
• Molecular Mass: 255.33482
• Monoisotopic Mass: 255.07178504
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CC(=O)C
• Canonical SMILES: CC(=O)CN1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C15H13NOS/c1-11(17)10-16-12-6-2-4-8-14(12)18-15-9-5-3-7-13(15)16/h2-9H,10H2,1H3
• InChIKey: VWFAVAHPOGSRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10H-phenothiazin-10-yl)propan-2-one
• IUPAC Traditional name: 1-(phenothiazin-10-yl)propan-2-one
• Synonyms: 1-(10H-Phenothiazin-10-yl)-2-propanone; Phenothiazin-10-yl-2-propanone; α-Methyl-phenothiazine-10-ethanal

Database IDs

• CAS Number: 15375-56-1
• PubChem SID: 164230201
• PubChem CID: 12715271

CALCULATED PROPERTIES

• Acid pKa: 18.790134
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.65996
• LogD (pH = 7.4): 3.65996
• Log P: 3.65996
• Molar Refractivity: 75.7027 cm^3
• Polarizability: 28.97353 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M326365

A promethazine (P757000) metabolite.

REFERENCES

• Clement, B. A. & Beckett, A. H.; Xenobiotica 11, 609 (1981)