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

• ChemBase ID: 247900
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: C(=O)(C(NCCOc1ccccc1)(C)C)O.Cl
• Canonical SMILES: OC(=O)C(NCCOc1ccccc1)(C)C.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-12(2,11(14)15)13-8-9-16-10-6-4-3-5-7-10;/h3-7,13H,8-9H2,1-2H3,(H,14,15);1H
• InChIKey: FJVRNSLWQWTJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303810
• PubChem CID: 71758332

CALCULATED PROPERTIES

• Acid pKa: 1.755077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5407189
• LogD (pH = 7.4): -0.54155123
• Log P: -0.5406993
• Molar Refractivity: 60.5374 cm^3
• Polarizability: 24.094341 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.46

Product Information

• Purity: 95%