bis[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine hydrochloride

• ChemBase ID: 105310
• Molecular Formular: C21H30ClNO4
• Molecular Mass: 395.9202
• Monoisotopic Mass: 395.18633613
• SMILES: COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC.Cl
• Canonical SMILES: COc1cc(CCN(CCc2ccc(c(c2)OC)OC)C)ccc1OC.Cl
• InChI: InChI=1S/C21H29NO4.ClH/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5;/h6-9,14-15H,10-13H2,1-5H3;1H
• InChIKey: GYBONEHHSUABAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine hydrochloride
• IUPAC Traditional name: bis[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine hydrochloride
• Synonyms: YS-035; N,N-bis-(3,4-DIMETHOXY-PHENYLETHYL)-N-METHYLAMINE; YS-035 hydrochloride; N-(-2-[3,4-二甲氧苯基]乙基)-3,4-二甲氧基-N-甲基苯乙胺; YS-035 盐酸盐

Database IDs

• CAS Number: 33978-72-2
• MDL Number: MFCD00153884
• PubChem SID: 24277815; 162092400
• PubChem CID: 6917841

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.18176034
• LogD (pH = 7.4): 1.4034041
• Log P: 3.585753
• Molar Refractivity: 104.5761 cm^3
• Polarizability: 40.573875 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard, for drug analysis

DETAILS

MP Biomedicals - 02159727

(YS-035)
Hydrochloride
A calcium blocker that also inhibits potassium outward currents.