(2E)-3-(dimethylamino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

• ChemBase ID: 42293
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: N1c2c(Sc3c1cccc3)ccc(C(=O)/C=C/N(C)C)c2
• Canonical SMILES: CN(/C=C/C(=O)c1ccc2c(c1)Nc1c(S2)cccc1)C
• InChI: InChI=1S/C17H16N2OS/c1-19(2)10-9-15(20)12-7-8-17-14(11-12)18-13-5-3-4-6-16(13)21-17/h3-11,18H,1-2H3/b10-9+
• InChIKey: ILKTVWQCXKZWMR-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
• Synonyms: 3-(Dimethylamino)-1-(10H-phenothiazin-2-yl)-2-propen-1-one

Database IDs

• CAS Number: 63285-46-1
• MDL Number: MFCD08056668
• PubChem SID: 162047056
• PubChem CID: 12358122

CALCULATED PROPERTIES

• Acid pKa: 17.35761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8086498
• LogD (pH = 7.4): 3.507869
• Log P: 3.5306506
• Molar Refractivity: 89.9253 cm^3
• Polarizability: 33.53078 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247 °C; 245-247°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%