10-{[1-methyl(5,5-2H2)pyrrolidin-3-yl](2H2)methyl}-10H-phenothiazine hydrochloride

• ChemBase ID: 172849
• Molecular Formular: C18H21ClN2S
• Molecular Mass: 332.89074
• Monoisotopic Mass: 332.11139736
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CC1CN(CC1)C.Cl
• Canonical SMILES: CN1CCC(C1)CN1c2ccccc2Sc2c1cccc2.Cl
• InChI: InChI=1S/C18H20N2S.ClH/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20;/h2-9,14H,10-13H2,1H3;1H
• InChIKey: IEISBKIVLDXSMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-{[1-methyl(5,5-^2H₂)pyrrolidin-3-yl](^2H₂)methyl}-10H-phenothiazine hydrochloride
• IUPAC Traditional name: 10-{[1-methyl(5,5-^2H₂)pyrrolidin-3-yl](^2H₂)methyl}phenothiazine hydrochloride
• Synonyms: 10-[(1-Methyl-3-pyrrolidinyl)methyl]-10H-phenothiazine-d4 Hydrochloride; Dilosyn-d4; Disyncran-d4; Methdilazine-d4 MonoHydrochloride; NSC 169091-d4; Tacaryl-d4; Tacaryl-d4 Hydrochloride; Methdilazine-d4 Hydrochloride

Database IDs

• PubChem SID: 164228759
• PubChem CID: 71750045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8433999
• LogD (pH = 7.4): 2.5153599
• Log P: 3.9367464
• Molar Refractivity: 91.6363 cm^3
• Polarizability: 35.261314 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M260102

Labelled Methdilazine (M260100). Antipruritic.

REFERENCES

• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)