1-(3,4-dimethoxyphenyl)-2-(methylamino)ethan-1-ol

• ChemBase ID: 297610
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: CNCC(c1ccc(c(c1)OC)OC)O
• Canonical SMILES: CNCC(c1ccc(c(c1)OC)OC)O
• InChI: InChI=1S/C11H17NO3/c1-12-7-9(13)8-4-5-10(14-2)11(6-8)15-3/h4-6,9,12-13H,7H2,1-3H3
• InChIKey: QSUCQAULQIAOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-2-(methylamino)ethan-1-ol
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanol
• Synonyms: 1-(3,4-Dimethoxyphenyl)-2-(methylamino)ethanol; 2-(3,4-Dimethoxyphenyl)-2-hydroxy-N-methylethylamine; 1-(3,4-二甲氧基苯基)-2-羟基-N-甲基乙基胺

Database IDs

• CAS Number: 5653-66-7
• MDL Number: MFCD08060992
• PubChem SID: 180683141
• PubChem CID: 3084840

CALCULATED PROPERTIES

• Acid pKa: 14.074209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5676396
• LogD (pH = 7.4): -1.3827429
• Log P: 0.5859172
• Molar Refractivity: 58.1949 cm^3
• Polarizability: 23.029835 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3263
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%