2-(3-aminophenyl)-2-hydroxyacetic acid

• ChemBase ID: 240317
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(C(c1cc(N)ccc1)O)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)N)O
• InChI: InChI=1S/C8H9NO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,9H2,(H,11,12)
• InChIKey: CSCYUKHWQGONIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (3-aminophenyl)(hydroxy)acetic acid
• Synonyms: 2-(3-aminophenyl)-2-hydroxyacetic acid

Database IDs

• MDL Number: MFCD20638626
• PubChem SID: 164296227
• PubChem CID: 13697819

CALCULATED PROPERTIES

• Acid pKa: 3.5412095
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.577047
• LogD (pH = 7.4): -3.1589987
• Log P: -0.60612535
• Molar Refractivity: 43.4042 cm^3
• Polarizability: 16.322372 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%