2-(3-amino-4-hydroxyphenyl)acetic acid

• ChemBase ID: 77843
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: Nc1c(ccc(c1)CC(=O)O)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)N)O
• InChI: InChI=1S/C8H9NO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4,9H2,(H,11,12)
• InChIKey: AOZKIUFHHMUPGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (3-amino-4-hydroxyphenyl)acetic acid
• Synonyms: 3-Amino-4-hydroxyphenylacetic Acid; 3-Amino-4-hydroxybenzeneacetic Acid; 5-(Carboxymethyl)-2-hydroxyaniline; 2-Amino-4-(carboxymethyl)phenol; (3-Amino-4-hydroxyphenyl)acetic acid

Database IDs

• CAS Number: 38196-08-6
• MDL Number: MFCD04125028
• PubChem SID: 162042694
• PubChem CID: 1473103

CALCULATED PROPERTIES

• Acid pKa: 3.1021862
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.93117166
• LogD (pH = 7.4): -2.499813
• Log P: -0.56049037
• Molar Refractivity: 44.0469 cm^3
• Polarizability: 16.312363 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow-Green Solid

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - A611195

Useful in the preparation of substances with antiinflammatory activity.