2-[4-(1-aminoethyl)-2-methoxyphenoxy]acetic acid hydrochloride

• ChemBase ID: 257273
• Molecular Formular: C11H16ClNO4
• Molecular Mass: 261.70204
• Monoisotopic Mass: 261.07678568
• SMILES: c1c(c(OCC(=O)O)ccc1C(N)C)OC.Cl
• Canonical SMILES: COc1cc(ccc1OCC(=O)O)C(N)C.Cl
• InChI: InChI=1S/C11H15NO4.ClH/c1-7(12)8-3-4-9(10(5-8)15-2)16-6-11(13)14;/h3-5,7H,6,12H2,1-2H3,(H,13,14);1H
• InChIKey: LTMDOQWZFLDWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-aminoethyl)-2-methoxyphenoxy]acetic acid hydrochloride
• IUPAC Traditional name: 4-(1-aminoethyl)-2-methoxyphenoxyacetic acid hydrochloride
• Synonyms: [4-(1-aminoethyl)-2-methoxyphenoxy]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD11099643
• PubChem SID: 164313183
• PubChem CID: 42959256

CALCULATED PROPERTIES

• Acid pKa: 3.3370163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5868129
• LogD (pH = 7.4): -1.5866467
• Log P: -1.5851902
• Molar Refractivity: 57.9612 cm^3
• Polarizability: 22.95487 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): -1.92

Product Information

• Purity: 95%