2-amino-2-(4-phenoxyphenyl)acetic acid hydrochloride

• ChemBase ID: 809003
• Molecular Formular: C14H14ClNO3
• Molecular Mass: 279.71886
• Monoisotopic Mass: 279.06622099
• SMILES: Cl.C(C(=O)O)(c1ccc(cc1)Oc1ccccc1)N
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Oc1ccccc1)N.Cl
• InChI: InChI=1S/C14H13NO3.ClH/c15-13(14(16)17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11;/h1-9,13H,15H2,(H,16,17);1H
• InChIKey: XUPPUOWJQXZDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-phenoxyphenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(4-phenoxyphenyl)acetic acid hydrochloride
• Synonyms: 2-AMINO-2-(4-PHENOXYPHENYL)ACETIC ACID HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 1.5151925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.02680969
• LogD (pH = 7.4): 0.011676282
• Log P: 0.026863828
• Molar Refractivity: 66.6021 cm^3
• Polarizability: 26.367582 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%