2-(4-aminophenoxy)-2-methylpropanoic acid

• ChemBase ID: 79312
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: O(c1ccc(cc1)N)C(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)N)(C)C
• InChI: InChI=1S/C10H13NO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,11H2,1-2H3,(H,12,13)
• InChIKey: JTARICLTMYASES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-aminophenoxy)-2-methylpropanoic acid
• Synonyms: 2-(4-aminophenoxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 117011-70-8
• MDL Number: MFCD00084883
• PubChem SID: 162044075
• PubChem CID: 2774958

CALCULATED PROPERTIES

• Acid pKa: 3.7832837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10317075
• LogD (pH = 7.4): -1.6599461
• Log P: 0.2668794
• Molar Refractivity: 52.5134 cm^3
• Polarizability: 20.043016 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true