ethyl 2-[4-(2-aminoethyl)phenoxy]acetate hydrochloride

• ChemBase ID: 283949
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: C(=O)(COc1ccc(cc1)CCN)OCC.Cl
• Canonical SMILES: NCCc1ccc(cc1)OCC(=O)OCC.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-2-15-12(14)9-16-11-5-3-10(4-6-11)7-8-13;/h3-6H,2,7-9,13H2,1H3;1H
• InChIKey: XHDMUDYVEIUPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(2-aminoethyl)phenoxy]acetate hydrochloride
• IUPAC Traditional name: ethyl 2-[4-(2-aminoethyl)phenoxy]acetate hydrochloride
• Synonyms: ethyl 2-[4-(2-aminoethyl)phenoxy]acetate hydrochloride

Database IDs

• MDL Number: MFCD20502033
• PubChem SID: 180669480
• PubChem CID: 53275613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8004196
• LogD (pH = 7.4): -1.1137103
• Log P: 1.2106895
• Molar Refractivity: 61.3519 cm^3
• Polarizability: 24.266644 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%