1-(2-aminoethoxy)-2-methoxybenzene hydrochloride

• ChemBase ID: 44443
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1(c(OCCN)cccc1)OC.Cl
• Canonical SMILES: NCCOc1ccccc1OC.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-11-8-4-2-3-5-9(8)12-7-6-10;/h2-5H,6-7,10H2,1H3;1H
• InChIKey: KNWPXZOMSZABHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2-methoxybenzene hydrochloride; 2-(2-methoxyphenoxy)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-2-methoxybenzene hydrochloride; 2-(2-methoxyphenoxy)ethanamine hydrochloride
• Synonyms: 2-(2-Methoxyphenoxy)ethanamine hydrochloride; 2-(2-Methoxyphenoxy)ethylamine hydrochloride

Database IDs

• CAS Number: 64464-07-9; 1836-62-0
• MDL Number: MFCD01631120
• PubChem SID: 162049206
• PubChem CID: 2762734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1006682
• LogD (pH = 7.4): -0.99497885
• Log P: 0.8609195
• Molar Refractivity: 46.9342 cm^3
• Polarizability: 18.731018 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Ethanol; Methanol
• Apperance: White Solid
• Melting Point: 107-109°C; 128-130°C; 89 - 91°C
• Hydrophobicity(logP): 1.001

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Salt Data: HCl

DETAILS

Toronto Research Chemicals - M265650

Impurity of Carvedilol synthesis.

REFERENCES

• Smith, L., et al.: J. Med. Chem., 20, 1653 (1977)