[3-(2-aminoethyl)-4-methoxyphenyl]methanol

• ChemBase ID: 301778
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: COc1ccc(cc1CCN)CO
• Canonical SMILES: NCCc1cc(CO)ccc1OC
• InChI: InChI=1S/C10H15NO2/c1-13-10-3-2-8(7-12)6-9(10)4-5-11/h2-3,6,12H,4-5,7,11H2,1H3
• InChIKey: IVGLJYPXSNSWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-aminoethyl)-4-methoxyphenyl]methanol
• IUPAC Traditional name: [3-(2-aminoethyl)-4-methoxyphenyl]methanol
• Synonyms: 2,5-Dimethoxyphenethylamine; 2-(2,5-Dimethoxyphenyl)ethylamine

Database IDs

• CAS Number: 3600-86-0
• MDL Number: MFCD00060614

CALCULATED PROPERTIES

• Acid pKa: 15.050214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5420387
• LogD (pH = 7.4): -1.7679374
• Log P: 0.4626544
• Molar Refractivity: 52.5655 cm^3
• Polarizability: 20.430717 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160°C
• Flash Point: 113°C(235°F)
• Density: 1.089
• Refractive Index: 1.542

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60
• 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: 97%