10-(prop-2-yn-1-yl)-10H-phenothiazine

• ChemBase ID: 176999
• Molecular Formular: C15H11NS
• Molecular Mass: 237.31954
• Monoisotopic Mass: 237.06122036
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CC#C
• Canonical SMILES: C#CCN1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C15H11NS/c1-2-11-16-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16/h1,3-10H,11H2
• InChIKey: HKJXSXLOBLUWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(prop-2-yn-1-yl)-10H-phenothiazine
• IUPAC Traditional name: 10-(prop-2-yn-1-yl)phenothiazine
• Synonyms: 10-Propargylphenothiazine; 10-(2-Propyn-1-yl)-10H-phenothiazine; N-Propargyl Phenothiazine

Database IDs

• CAS Number: 4282-78-4
• PubChem SID: 164232909
• PubChem CID: 12715270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0804343
• LogD (pH = 7.4): 4.0804343
• Log P: 4.0804343
• Molar Refractivity: 73.6472 cm^3
• Polarizability: 27.834131 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P767370

Used in the synthesis of Promethazine and some of its metabolites.