sodium 2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 236312
• Molecular Formular: C12H10NNaO3S
• Molecular Mass: 271.26747
• Monoisotopic Mass: 271.02790847
• SMILES: n1c(scc1CC(=O)[O-])c1cc(OC)ccc1.[Na+]
• Canonical SMILES: COc1cccc(c1)c1scc(n1)CC(=O)[O-].[Na+]
• InChI: InChI=1S/C12H11NO3S.Na/c1-16-10-4-2-3-8(5-10)12-13-9(7-17-12)6-11(14)15;/h2-5,7H,6H2,1H3,(H,14,15);/q;+1/p-1
• InChIKey: LWDJMFONJPJRKJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: sodium 2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetate
• Synonyms: sodium [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetate

Database IDs

• MDL Number: MFCD07288416
• PubChem SID: 164292222
• PubChem CID: 23696697

CALCULATED PROPERTIES

• Acid pKa: 4.150292
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1453481
• LogD (pH = 7.4): -0.55150646
• Log P: 2.5227363
• Molar Refractivity: 84.6039 cm^3
• Polarizability: 25.002285 Å^3
• Polar Surface Area: 62.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): -1.964

Product Information

• Purity: 95%