sodium 2-(pyridin-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 55621
• Molecular Formular: C9H5N2NaO2S
• Molecular Mass: 228.20297
• Monoisotopic Mass: 227.99694269
• SMILES: c1(nc(sc1)c1ncccc1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1csc(n1)c1ccccn1.[Na+]
• InChI: InChI=1S/C9H6N2O2S.Na/c12-9(13)7-5-14-8(11-7)6-3-1-2-4-10-6;/h1-5H,(H,12,13);/q;+1/p-1
• InChIKey: BETKOQRXIGWBAQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(pyridin-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: sodium 2-(pyridin-2-yl)-1,3-thiazole-4-carboxylate
• Synonyms: Sodium 2-pyridin-2-yl-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD18064649
• PubChem SID: 162060384
• PubChem CID: 56773655

CALCULATED PROPERTIES

• Acid pKa: 3.1700606
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.43792638
• LogD (pH = 7.4): -1.582315
• Log P: 1.86842
• Molar Refractivity: 71.5604 cm^3
• Polarizability: 19.771025 Å^3
• Polar Surface Area: 65.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false