1-(4-methoxyphenyl)-2-(methylamino)ethan-1-ol

• ChemBase ID: 31674
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(ccc(cc1)OC)C(O)CNC
• Canonical SMILES: CNCC(c1ccc(cc1)OC)O
• InChI: InChI=1S/C10H15NO2/c1-11-7-10(12)8-3-5-9(13-2)6-4-8/h3-6,10-12H,7H2,1-2H3
• InChIKey: IWLPVZQFUJSAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-(methylamino)ethan-1-ol
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-(methylamino)ethanol
• Synonyms: 1-(4-Methoxy-phenyl)-2-methylamino-ethanol; 1-(4-Methoxyphenyl)-2-(methylamino)ethanol; 1-(4-甲氧基苯基)-2-(甲基氨基)乙醇

Database IDs

• CAS Number: 58777-87-0
• MDL Number: MFCD08060969
• PubChem SID: 160994981
• PubChem CID: 14121158

CALCULATED PROPERTIES

• Acid pKa: 14.127361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.417319
• LogD (pH = 7.4): -1.2638531
• Log P: 0.74358845
• Molar Refractivity: 51.7317 cm^3
• Polarizability: 20.508554 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%