2-(dimethylamino)-1-(10H-phenothiazin-10-yl)ethan-1-one

• ChemBase ID: 126851
• Molecular Formular: C16H16N2OS
• Molecular Mass: 284.37604
• Monoisotopic Mass: 284.09833414
• SMILES: O=C(N1c2c(Sc3c1cccc3)cccc2)CN(C)C
• Canonical SMILES: CN(CC(=O)N1c2ccccc2Sc2c1cccc2)C
• InChI: InChI=1S/C16H16N2OS/c1-17(2)11-16(19)18-12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)18/h3-10H,11H2,1-2H3
• InChIKey: HKUCYAHWPVLPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-(10H-phenothiazin-10-yl)ethan-1-one
• IUPAC Traditional name: dacemazine
• Synonyms: Dacemazine

Database IDs

• CAS Number: 518-61-6
• PubChem SID: 162221178
• PubChem CID: 68846
• Chemspider ID: 62079
• Unique Ingredient Identifier: 88D34UY0QI verifiedrevid = 460112476
• Wikipedia Title: Dacemazine

CALCULATED PROPERTIES

• Acid pKa: 16.199299
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3261839
• LogD (pH = 7.4): 2.6931314
• Log P: 2.8399827
• Molar Refractivity: 83.8696 cm^3
• Polarizability: 32.316544 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true