2-[4-(2-aminoethyl)phenoxy]acetic acid hydrochloride

• ChemBase ID: 259451
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(=O)(COc1ccc(cc1)CCN)O.Cl
• Canonical SMILES: NCCc1ccc(cc1)OCC(=O)O.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c11-6-5-8-1-3-9(4-2-8)14-7-10(12)13;/h1-4H,5-7,11H2,(H,12,13);1H
• InChIKey: QLMMTWRVAIGLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminoethyl)phenoxy]acetic acid hydrochloride
• IUPAC Traditional name: 4-(2-aminoethyl)phenoxyacetic acid hydrochloride
• Synonyms: 2-[4-(2-aminoethyl)phenoxy]acetic acid hydrochloride

Database IDs

• CAS Number: 55458-85-0
• MDL Number: MFCD01671582
• PubChem SID: 164315361
• PubChem CID: 3043418

CALCULATED PROPERTIES

• Acid pKa: 3.4844596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5580401
• LogD (pH = 7.4): -1.5561665
• Log P: -1.5552931
• Molar Refractivity: 51.8342 cm^3
• Polarizability: 20.341665 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): -1.629

Product Information

• Purity: 95%