2-(4-aminophenyl)-2-hydroxyacetic acid

• ChemBase ID: 240318
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(C(c1ccc(N)cc1)O)O
• Canonical SMILES: OC(c1ccc(cc1)N)C(=O)O
• InChI: InChI=1S/C8H9NO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,9H2,(H,11,12)
• InChIKey: YJGSMLNQLMZMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (4-aminophenyl)(hydroxy)acetic acid
• Synonyms: 2-(4-aminophenyl)-2-hydroxyacetic acid

Database IDs

• MDL Number: MFCD20638627
• PubChem SID: 164296228
• PubChem CID: 18003691

CALCULATED PROPERTIES

• Acid pKa: 3.6166604
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5754906
• LogD (pH = 7.4): -3.1555831
• Log P: -0.67554194
• Molar Refractivity: 43.4042 cm^3
• Polarizability: 16.32232 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.725

Product Information

• Purity: 95%