10H-phenothiazine-2-carbonitrile

• ChemBase ID: 165127
• Molecular Formular: C13H8N2S
• Molecular Mass: 224.28102
• Monoisotopic Mass: 224.04081927
• SMILES: c1ccc2c(c1)Nc1c(S2)ccc(c1)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)Nc1c(S2)cccc1
• InChI: InChI=1S/C13H8N2S/c14-8-9-5-6-13-11(7-9)15-10-3-1-2-4-12(10)16-13/h1-7,15H
• InChIKey: XZSIGWOVDPSPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10H-phenothiazine-2-carbonitrile
• IUPAC Traditional name: 10H-phenothiazine-2-carbonitrile
• Synonyms: 10H-Phenothiazine-2-carbonitrile; NSC 170554; 2-Cyano Phenothiazine; 10H-Phenothiazine-2-carbonitrile

Database IDs

• CAS Number: 38642-74-9
• MDL Number: MFCD00129784
• PubChem SID: 162259260
• PubChem CID: 98841

CALCULATED PROPERTIES

• Acid pKa: 16.843847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4847715
• LogD (pH = 7.4): 3.4847715
• Log P: 3.4847715
• Molar Refractivity: 66.8919 cm^3
• Polarizability: 25.20916 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 191-193°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - C982115

Intermediate in the preparation of Cyamemazine, an antipsychotic agent.

REFERENCES

• Kubota, K., et al.: Bioorg. Med. Chem. Lett., 19, 2766 (2009)