[3-(2-methoxy-10H-phenothiazin-10-yl)-2-methylpropyl]dimethylamine hydrochloride

• ChemBase ID: 172865
• Molecular Formular: C19H25ClN2OS
• Molecular Mass: 364.9326
• Monoisotopic Mass: 364.13761211
• SMILES: c1ccc2c(c1)N(c1c(S2)ccc(c1)OC)CC(CN(C)C)C.Cl
• Canonical SMILES: COc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1.Cl
• InChI: InChI=1S/C19H24N2OS.ClH/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;/h5-11,14H,12-13H2,1-4H3;1H
• InChIKey: ODLGFPIWRAEFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxy-10H-phenothiazin-10-yl)-2-methylpropyl]dimethylamine hydrochloride
• IUPAC Traditional name: methotrimeprazine hydrochloride
• Synonyms: 2-Methoxy-N,N,β-trimethyl-10H-phenothiazine-10-propanamine Hydrochloride; 10-[3-(Dimethylamino)-2-methylpropyl]-2-methoxyphenothiazine MonoHydrochloride; 2-Methoxytrimeprazine Hydrochloride; 2-Methoxytrimeprazine; rac Methotrimeprazine Hydrochloride

Database IDs

• CAS Number: 4185-80-2
• PubChem SID: 164228775
• PubChem CID: 102583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89110804
• LogD (pH = 7.4): 2.2412717
• Log P: 4.252608
• Molar Refractivity: 99.8311 cm^3
• Polarizability: 38.484814 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DSMO; Methanol
• Apperance: Beige Solid
• Melting Point: 84-86°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M260785

Analgesic.

REFERENCES

• Haddad, P., et al.: Drugs, 62, 1649 (2002)
• Chiu, P., et al.: J. Pharmacol. Sci., 95, 311 (2002)
• Dubin, A., et al.: J. Biomol. Screen, 10, 168 (2002)