{[4,5-dimethoxy-2-(methylsulfanyl)phenyl]methyl}(methyl)amine hydrochloride

• ChemBase ID: 278945
• Molecular Formular: C11H18ClNO2S
• Molecular Mass: 263.78412
• Monoisotopic Mass: 263.0746775
• SMILES: c1c(c(cc(c1OC)OC)CNC)SC.Cl
• Canonical SMILES: CNCc1cc(OC)c(cc1SC)OC.Cl
• InChI: InChI=1S/C11H17NO2S.ClH/c1-12-7-8-5-9(13-2)10(14-3)6-11(8)15-4;/h5-6,12H,7H2,1-4H3;1H
• InChIKey: DUSWUWPKVUKCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4,5-dimethoxy-2-(methylsulfanyl)phenyl]methyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {[4,5-dimethoxy-2-(methylsulfanyl)phenyl]methyl}(methyl)amine hydrochloride
• Synonyms: {[4,5-dimethoxy-2-(methylsulfanyl)phenyl]methyl}(methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD20233557
• PubChem SID: 164334855
• PubChem CID: 54595050

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.16627906
• Log P: 1.8444693
• Molar Refractivity: 64.9913 cm^3
• Polarizability: 25.452854 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2338606

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.741

Product Information

• Purity: 95%