8-chloro-10H-phenothiazin-3-ol

• ChemBase ID: 164333
• Molecular Formular: C12H8ClNOS
• Molecular Mass: 249.71602
• Monoisotopic Mass: 249.00151256
• SMILES: c1c(cc2c(c1)Sc1c(N2)ccc(c1)O)Cl
• Canonical SMILES: Oc1ccc2c(c1)Sc1c(N2)cc(cc1)Cl
• InChI: InChI=1S/C12H8ClNOS/c13-7-1-4-11-10(5-7)14-9-3-2-8(15)6-12(9)16-11/h1-6,14-15H
• InChIKey: CIAFBHJSFCQEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-10H-phenothiazin-3-ol
• IUPAC Traditional name: 8-chloro-10H-phenothiazin-3-ol
• Synonyms: 8-Chloro-phenothiazin-3-ol; 8-Chloro-10H-phenothiazin-3-ol; 2-Chloro-7-hydroxy Phenothiazine

Database IDs

• CAS Number: 2002-32-6
• PubChem SID: 162258468
• PubChem CID: 619396

CALCULATED PROPERTIES

• Acid pKa: 9.652396
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.929123
• LogD (pH = 7.4): 3.9267452
• Log P: 3.9291546
• Molar Refractivity: 67.956 cm^3
• Polarizability: 25.833376 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Dark Purple Solid
• Melting Point: 205-210°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C366665

Metabolite of Chlorpromazine.

REFERENCES

• Fishman, V., et al.: J. Pharmacol. Exper. Ther., 150, 122 (1965)
• Chen, Y., et al.: Water Res., 37, 2106 (1965)