2-(2,3,4-trimethoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 265252
• Molecular Formular: C11H18ClNO3
• Molecular Mass: 247.71852
• Monoisotopic Mass: 247.09752112
• SMILES: c1(c(c(ccc1OC)CCN)OC)OC.Cl
• Canonical SMILES: NCCc1ccc(c(c1OC)OC)OC.Cl
• InChI: InChI=1S/C11H17NO3.ClH/c1-13-9-5-4-8(6-7-12)10(14-2)11(9)15-3;/h4-5H,6-7,12H2,1-3H3;1H
• InChIKey: YIWSDEGXQDAAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4-trimethoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: isomescaline hydrochloride
• Synonyms: 2-(2,3,4-trimethoxyphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD14705716
• PubChem SID: 164321162
• PubChem CID: 45263099

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.091156
• LogD (pH = 7.4): -1.3310544
• Log P: 0.91466165
• Molar Refractivity: 58.676 cm^3
• Polarizability: 23.016941 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.733

Product Information

• Purity: 95%