bis(2H3)methyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine hydrochloride

• ChemBase ID: 176976
• Molecular Formular: C17H21ClN2S
• Molecular Mass: 320.88004
• Monoisotopic Mass: 320.11139736
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CC(N(C)C)C.Cl
• Canonical SMILES: CN(C(CN1c2ccccc2Sc2c1cccc2)C)C.Cl
• InChI: InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H
• InChIKey: XXPDBLUZJRXNNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₃)methyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine hydrochloride
• IUPAC Traditional name: bis(^2H₃)methyl[1-(phenothiazin-10-yl)propan-2-yl]amine hydrochloride
• Synonyms: N,N-Di(methyl-d3),α-methyl-10H-phenothiazine-10-ethanamine Hydrochloride; (+/-)-Promethazine-d6 Hydrochloride; [2-Di(methyl-d3)amino-2-methyl]ethyl-N-dibenzoparathiazine Hydrochloride; Dimapp-d6 Hydrochloride; RP 3277-d6 Hydrochloride; Diphergan-d6 Hydrochloride; Promethazine-d6 Hydrochloride

Database IDs

• PubChem SID: 164232886
• PubChem CID: 46782787

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0650802
• LogD (pH = 7.4): 2.6373293
• Log P: 4.287571
• Molar Refractivity: 88.5049 cm^3
• Polarizability: 34.154385 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White to Pale Grey solid
• Melting Point: 210-212°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P757002

Antihistaminic, antiemetic, CNS depressant.

REFERENCES

• Edge, W., et al.: J. Pharm. Pharmacol., 5, 279 (1953)
• Huang, et al.: J. Pharm. Sci., 59, 772 (1953)
• Shearer, C.M., et al.: Anal. Profiles Drug Subs., 5, 429 (1976)