sodium 5-(2-methoxyphenyl)-1,3-thiazole-2-carboxylate

• ChemBase ID: 72042
• Molecular Formular: C11H8NNaO3S
• Molecular Mass: 257.24089
• Monoisotopic Mass: 257.0122584
• SMILES: c1(sc(cn1)c1c(OC)cccc1)C(=O)[O-].[Na+]
• Canonical SMILES: COc1ccccc1c1cnc(s1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C11H9NO3S.Na/c1-15-8-5-3-2-4-7(8)9-6-12-10(16-9)11(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1
• InChIKey: MSLVOLNGEADPMR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-(2-methoxyphenyl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: sodium 5-(2-methoxyphenyl)-1,3-thiazole-2-carboxylate
• Synonyms: Sodium 5-(2-methoxyphenyl)-1,3-thiazole-2-carboxylate

Database IDs

• PubChem SID: 162104250
• PubChem CID: 71300014

CALCULATED PROPERTIES

• Acid pKa: 2.9646873
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.34265727
• LogD (pH = 7.4): -1.325384
• Log P: 2.1534266
• Molar Refractivity: 70.2204 cm^3
• Polarizability: 23.82901 Å^3
• Polar Surface Area: 62.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT