sodium 4-amino-2-hydroxybenzoate

• ChemBase ID: 103017
• Molecular Formular: C7H6NNaO3
• Molecular Mass: 175.11721
• Monoisotopic Mass: 175.02453734
• SMILES: [Na+].Nc1cc(O)c(cc1)C(=O)[O-]
• Canonical SMILES: Nc1ccc(c(c1)O)C(=O)[O-].[Na+]
• InChI: InChI=1S/C7H7NO3.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1
• InChIKey: FVVDKUPCWXUVNP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-amino-2-hydroxybenzoate
• IUPAC Traditional name: potassium 4-amino-2-hydroxybenzoate; sodium p aminosalicylate
• Synonyms: PAS Sodium; Aminosalicylate Sodium; Decapasil; Apas; 4-Aminosalicylic Acid Sodium Salt; 4-Amino-2-Hydroxybenzoic Acid Sodium Salt; Sodium 4-aminosalicylate; p-AMINOSALICYLIC ACID SODIUM SALT DIHYDRATE; SODIUM p-AMINOSALICYLATE; Sodium 4-amino-2-hydroxybenzoate

Database IDs

• CAS Number: 8031-28-5; 133-10-8; 6018-19-5
• EC Number: 205-091-2
• MDL Number: MFCD00064392
• PubChem SID: 162090256
• PubChem CID: 2724368

CALCULATED PROPERTIES

• Acid pKa: 3.6753502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8583485
• LogD (pH = 7.4): -2.2309935
• Log P: 0.8250751
• Molar Refractivity: 50.8326 cm^3
• Polarizability: 14.372352 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: VO1700000

Pharmacology Properties

• Target: NF-κB

Product Information

• Purity: ~99%; 95+%
• Salt Data: Sodium

DETAILS

MP Biomedicals - 02150367

White crystals
Sodium Salt
Purity: Approx. 99%

MP Biomedicals - 05215093

MP Biomedicals Rare Chemical collection