[3-(2-chloro-10H-phenothiazin-10-yl)propyl]diethylamine

• ChemBase ID: 130386
• Molecular Formular: C19H23ClN2S
• Molecular Mass: 346.91732
• Monoisotopic Mass: 346.12704743
• SMILES: Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN(CC)CC
• Canonical SMILES: CCN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)CC
• InChI: InChI=1S/C19H23ClN2S/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
• InChIKey: DBOUGBAQLIXZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-chloro-10H-phenothiazin-10-yl)propyl]diethylamine
• IUPAC Traditional name: chlorproethazine
• Synonyms: 2-Chloro-N,N-diethyl-10H-phenothiazine-10-propanamine Hydrochloride; 2-Chloro-10-[3-(diethylamino)propyl]phenothiazine Hydrochloride; Neuriplege; RP 4909; Chlorproethazine Hydrochloride; Chlorproethazine

Database IDs

• CAS Number: 84-01-5; 4611-02-3
• PubChem SID: 162224665
• PubChem CID: 65750
• ATC CODE: N05AA07
• Chemspider ID: 59173
• KEGG ID: D07308
• Wikipedia Title: Chlorproethazine

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: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 180-182°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C424700

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)