[3-(2-chloro-10H-phenothiazin-10-yl)propyl]bis(2H5)ethylamine hydrochloride

• ChemBase ID: 164703
• Molecular Formular: C19H24Cl2N2S
• Molecular Mass: 383.37826
• Monoisotopic Mass: 382.10372514
• SMILES: c1ccc2c(c1)N(c1c(S2)ccc(c1)Cl)CCCN(CC)CC.Cl
• Canonical SMILES: CCN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)CC.Cl
• InChI: InChI=1S/C19H23ClN2S.ClH/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22;/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3;1H
• InChIKey: XXQMDKCWUYZXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-chloro-10H-phenothiazin-10-yl)propyl]bis(^2H₅)ethylamine hydrochloride
• IUPAC Traditional name: [3-(2-chlorophenothiazin-10-yl)propyl]bis(^2H₅)ethylamine hydrochloride
• Synonyms: 2-Chloro-N,N-(diethyl-d10)-10H-phenothiazine-10-propanamine Hydrochloride; 2-Chloro-10-[3-(diethylamino-d10)propyl]phenothiazine Hydrochloride; Neuriplege-d10; RP 4909-d10; Chlorproethazine-d10 Hydrochloride

Database IDs

• CAS Number: 1216730-87-8
• PubChem SID: 162258838
• PubChem CID: 71314834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8203888
• LogD (pH = 7.4): 2.9378233
• Log P: 5.248616
• Molar Refractivity: 103.2535 cm^3
• Polarizability: 39.660267 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 153-156°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C424702

Labelled Chlorproethazine. Topical analgesic.

REFERENCES

• DeLeo, V., et al.: Arch. Dermatol., 128, 1513 (1992)
• Barbaud, A., et al.: Contact Dermatitis, 44, 373 (1992)
• Traynor, N., et al.: Toxicol. Lett., 158, 220 (1992)