3-(10H-phenothiazin-10-yl)propanenitrile

• ChemBase ID: 176489
• Molecular Formular: C15H12N2S
• Molecular Mass: 252.33418
• Monoisotopic Mass: 252.07211939
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CCC#N
• Canonical SMILES: N#CCCN1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C15H12N2S/c16-10-5-11-17-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)17/h1-4,6-9H,5,11H2
• InChIKey: YYDIIBWHOHWIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(10H-phenothiazin-10-yl)propanenitrile
• IUPAC Traditional name: 3-(phenothiazin-10-yl)propanenitrile
• Synonyms: 10H-Phenothiazine-10-propanenitrile; 10-(2-Cyanoethyl)phenothiazine; 3-(Phenothiazin-10-yl)propanenitrile; NSC 139052; NSC 21556; Phenothiazine-10-propionitrile; 3-Phenothiazin-10-yl-propionitrile

Database IDs

• CAS Number: 1698-80-2
• MDL Number: MFCD00158914
• PubChem SID: 164232399
• PubChem CID: 228554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.625296
• LogD (pH = 7.4): 3.625296
• Log P: 3.625296
• Molar Refractivity: 75.8303 cm^3
• Polarizability: 28.748417 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dioxane
• Melting Point: 126 - 132°C
• Hydrophobicity(logP): 3.944

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - P318060

Reagent used in the addition of Phenothiazine (P318040).

REFERENCES

• Rajasekaran, A., et al.: Eur. J. Med. Chem., 39, 273 (2004)
• Zhang, Y., et al.: Bioorg. Med. Chem. Lett., 17, 707 (2004)
• Bansode, T., et al.: Pharm. Chem. J., 43, 311 (2004)