2-(3-aminophenoxy)acetic acid

• ChemBase ID: 123576
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(COc1cc(N)ccc1)O
• Canonical SMILES: OC(=O)COc1cccc(c1)N
• InChI: InChI=1S/C8H9NO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)
• InChIKey: OIWJQYPZFXSJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenoxy)acetic acid
• IUPAC Traditional name: 3-aminophenoxyacetic acid
• Synonyms: 2-(3-aminophenoxy)acetic acid; (3-aminophenoxy)acetic acid

Database IDs

• CAS Number: 6274-24-4
• MDL Number: MFCD00156916
• PubChem SID: 162217929
• PubChem CID: 235515

CALCULATED PROPERTIES

• Acid pKa: 2.7678552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1784695
• LogD (pH = 7.4): -2.7284899
• Log P: -0.525599
• Molar Refractivity: 43.3062 cm^3
• Polarizability: 16.382917 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true