2-chloro-10-(3-chloropropyl)-10H-phenothiazine

• ChemBase ID: 164122
• Molecular Formular: C15H13Cl2NS
• Molecular Mass: 310.24142
• Monoisotopic Mass: 309.01457578
• SMILES: c1ccc2c(c1)N(c1c(S2)ccc(c1)Cl)CCCCl
• Canonical SMILES: ClCCCN1c2ccccc2Sc2c1cc(Cl)cc2
• InChI: InChI=1S/C15H13Cl2NS/c16-8-3-9-18-12-4-1-2-5-14(12)19-15-7-6-11(17)10-13(15)18/h1-2,4-7,10H,3,8-9H2
• InChIKey: SGWITRIKWQUYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-10-(3-chloropropyl)-10H-phenothiazine
• IUPAC Traditional name: 2-chloro-10-(3-chloropropyl)phenothiazine
• Synonyms: 2-Chloro-10-(3-chloropropyl)-10H-phenothiazine; γ-(2-Chlorophenothiazinyl-10)propyl Chloride; 2-Chloro-10-(3-chloropropyl)phenothiazine

Database IDs

• CAS Number: 2765-59-5
• PubChem SID: 162258257
• PubChem CID: 75998

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1808457
• LogD (pH = 7.4): 5.1808457
• Log P: 5.1808457
• Molar Refractivity: 85.0805 cm^3
• Polarizability: 32.566284 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - C364890

Perphenazine intermediate.

REFERENCES

• Niwa, R., et al.: Chem., Pharm., Bull., 45, 923 (1997)
• Kalkanidis, M., et al.: Biochem. Pharmacol., 63, 833 (1997)