2-amino-2-(3-phenoxyphenyl)acetic acid hydrochloride

• ChemBase ID: 256932
• Molecular Formular: C14H14ClNO3
• Molecular Mass: 279.71886
• Monoisotopic Mass: 279.06622099
• SMILES: C(=O)(C(c1cc(Oc2ccccc2)ccc1)N)O.Cl
• Canonical SMILES: OC(=O)C(c1cccc(c1)Oc1ccccc1)N.Cl
• InChI: InChI=1S/C14H13NO3.ClH/c15-13(14(16)17)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11;/h1-9,13H,15H2,(H,16,17);1H
• InChIKey: ZFTQWOUFDHIALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-phenoxyphenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(3-phenoxyphenyl)acetic acid hydrochloride
• Synonyms: amino(3-phenoxyphenyl)acetic acid hydrochloride

Database IDs

• CAS Number: 1135818-94-8
• MDL Number: MFCD07371459
• PubChem SID: 164312842
• PubChem CID: 24730364

CALCULATED PROPERTIES

• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.6657948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.027013512
• LogD (pH = 7.4): 0.009254413
• Log P: 0.02705821
• Molar Refractivity: 66.6021 cm^3
• Polarizability: 26.367619 Å^3

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%; 98%