4-acetamido-2-hydroxybenzoic acid

• ChemBase ID: 90214
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O=C(c1c(cc(cc1)NC(=O)C)O)O
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)
• InChIKey: YBTVSGCNBZPRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-acetamidosalicylic acid; 4-acetamido-2-hydroxybenzoic acid
• Synonyms: 2-HYDROXY-4-ACETYLAMINOBENZOIC ACID; 4-Acetylamino-2-hydroxybenzoic Acid; 4-Acetamidosalicylic Acid; p-Acetamidosalicylic Acid; NSC 54182; N-Acetyl-4-aminosalicylic Acid; 4-(Acetylamino)salicylic acid; 4-Acetamido-2-hydroxybenzoic acid

Database IDs

• CAS Number: 50-86-2
• PubChem SID: 162077052
• PubChem CID: 65509

CALCULATED PROPERTIES

• Acid pKa: 2.8774176
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3579103
• LogD (pH = 7.4): -2.2724838
• Log P: 1.2149738
• Molar Refractivity: 50.1581 cm^3
• Polarizability: 18.236702 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 227-229°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant

Product Information

• Purity: 98%