dimethyl[2-(10H-phenothiazin-10-yl)propyl]amine hydrochloride

• ChemBase ID: 171846
• Molecular Formular: C17H21ClN2S
• Molecular Mass: 320.88004
• Monoisotopic Mass: 320.11139736
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)C(CN(C)C)C.Cl
• Canonical SMILES: CN(CC(N1c2ccccc2Sc2c1cccc2)C)C.Cl
• InChI: InChI=1S/C17H20N2S.ClH/c1-13(12-18(2)3)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: RISCHQYUHLQSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[2-(10H-phenothiazin-10-yl)propyl]amine hydrochloride
• IUPAC Traditional name: isopromethazine hydrochloride
• Synonyms: N,N,β-Trimethyl-10H-phenothiazine-10-ethanamine Hydrochloride; 10-[2-(Dimethylamino)-1-methylethyl]phenothiazine Monohydrochloride; Iso Promethazine Hydrochloride

Database IDs

• CAS Number: 5568-90-1
• PubChem SID: 164227756
• PubChem CID: 110668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0832671
• LogD (pH = 7.4): 2.6735065
• Log P: 4.287571
• Molar Refractivity: 88.5049 cm^3
• Polarizability: 34.15416 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I822500

Promethazine (P757000) impurity.

REFERENCES

• Gasco, M.R., et al.: J. Pharma. Sci., 68, 612 (1979)