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

• ChemBase ID: 55542
• Molecular Formular: C11H8NNaO3S
• Molecular Mass: 257.24089
• Monoisotopic Mass: 257.0122584
• SMILES: c1(sc(cn1)C(=O)[O-])c1c(OC)cccc1.[Na+]
• Canonical SMILES: COc1ccccc1c1ncc(s1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C11H9NO3S.Na/c1-15-8-5-3-2-4-7(8)10-12-6-9(16-10)11(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1
• InChIKey: YGKNOCJFHJUGBA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18064647
• PubChem SID: 162060305
• PubChem CID: 56773614

CALCULATED PROPERTIES

• Acid pKa: 3.2190983
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.02701778
• LogD (pH = 7.4): -1.1534022
• Log P: 2.28916
• Molar Refractivity: 80.7086 cm^3
• Polarizability: 23.172472 Å^3
• Polar Surface Area: 62.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false