10-(3-chloro-2-methylpropyl)-2-methoxy-10H-phenothiazine

• ChemBase ID: 164454
• Molecular Formular: C17H18ClNOS
• Molecular Mass: 319.84892
• Monoisotopic Mass: 319.07976288
• SMILES: c12c(Sc3c(N1CC(C)CCl)cc(cc3)OC)cccc2
• Canonical SMILES: ClCC(CN1c2cc(OC)ccc2Sc2c1cccc2)C
• InChI: InChI=1S/C17H18ClNOS/c1-12(10-18)11-19-14-5-3-4-6-16(14)21-17-8-7-13(20-2)9-15(17)19/h3-9,12H,10-11H2,1-2H3
• InChIKey: RGVWJLFRRZKPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3-chloro-2-methylpropyl)-2-methoxy-10H-phenothiazine
• IUPAC Traditional name: 10-(3-chloro-2-methylpropyl)-2-methoxyphenothiazine
• Synonyms: 2-Methoxy-10-(2-methyl-3-chloropropyl)phenthiazine; 10-(3-Chloro-2-methylpropyl)-2-methoxy-10H-phenothiazine; 10-(3-Chloro-2-methylpropyl)-2-methoxy Phenothiazine

Database IDs

• CAS Number: 24724-55-8
• PubChem SID: 162258589
• PubChem CID: 91228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.898453
• LogD (pH = 7.4): 4.898453
• Log P: 4.898453
• Molar Refractivity: 91.1553 cm^3
• Polarizability: 35.06059 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate

DETAILS

Toronto Research Chemicals - C369485

Methotrimeprazine intermediate.