2-[(2-phenoxyethyl)amino]propanoic acid hydrochloride

• ChemBase ID: 247366
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(=O)(C(NCCOc1ccccc1)C)O.Cl
• Canonical SMILES: CC(C(=O)O)NCCOc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-9(11(13)14)12-7-8-15-10-5-3-2-4-6-10;/h2-6,9,12H,7-8H2,1H3,(H,13,14);1H
• InChIKey: FKKPWHXIFZNABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-phenoxyethyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 2-[(2-phenoxyethyl)amino]propanoic acid hydrochloride
• Synonyms: 2-[(2-phenoxyethyl)amino]propanoic acid hydrochloride

Database IDs

• PubChem SID: 164303276
• PubChem CID: 71758207

CALCULATED PROPERTIES

• Acid pKa: 1.7107002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9734565
• LogD (pH = 7.4): -0.97450876
• Log P: -0.97344714
• Molar Refractivity: 55.8241 cm^3
• Polarizability: 22.256302 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.198

Product Information

• Purity: 95%