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

• ChemBase ID: 75122
• Molecular Formular: C14H11NOS
• Molecular Mass: 241.30824
• Monoisotopic Mass: 241.05613498
• SMILES: O=C(c1cc2c(cc1)Sc1ccccc1N2)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)Nc1c(S2)cccc1
• InChI: InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3
• InChIKey: JWGBOHJGWOPYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10H-phenothiazin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(10H-phenothiazin-2-yl)ethanone
• Synonyms: 2-Acetylphenothiazine; 2-Acetylphenothiazine; 1-(10H-Phenothiazin-2-yl)ethanone; 1-(10H-phenothiazin-2-yl)ethan-1-one; 2-乙酰基吩噻嗪

Database IDs

• CAS Number: 6631-94-3
• EC Number: 229-626-4
• MDL Number: MFCD00005017
• PubChem SID: 162040040; 24850493
• PubChem CID: 81131

CALCULATED PROPERTIES

• Acid pKa: 16.061682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1863227
• LogD (pH = 7.4): 3.1863227
• Log P: 3.1863227
• Molar Refractivity: 71.5731 cm^3
• Polarizability: 27.10929 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-185 °C(lit.); 182 - 184°C
• Hydrophobicity(logP): 4.076

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C14H11NOS

DETAILS

Sigma Aldrich - 175226

Packaging
25, 100 g in poly bottle