sodium 4-(pyridin-4-yl)benzoate

• ChemBase ID: 87832
• Molecular Formular: C12H8NNaO2
• Molecular Mass: 221.18719
• Monoisotopic Mass: 221.04527278
• SMILES: n1ccc(cc1)c1ccc(cc1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)c1ccncc1.[Na+]
• InChI: InChI=1S/C12H9NO2.Na/c14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10;/h1-8H,(H,14,15);/q;+1/p-1
• InChIKey: LBMMVHIFOUTVBU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(pyridin-4-yl)benzoate
• IUPAC Traditional name: sodium 4-(pyridin-4-yl)benzoate
• Synonyms: 4-(Pyridin-4-yl)benzoic acid sodium salt; Sodium 4-pyridin-4-ylbenzoate

Database IDs

• CAS Number: 207798-97-8
• MDL Number: MFCD06797406
• PubChem SID: 162074872
• PubChem CID: 23673507

CALCULATED PROPERTIES

• Acid pKa: 3.7829175
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69737494
• LogD (pH = 7.4): -0.90473914
• Log P: 1.128144
• Molar Refractivity: 67.1306 cm^3
• Polarizability: 22.627846 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant