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

• ChemBase ID: 235702
• Molecular Formular: C17H12NNaO3S
• Molecular Mass: 333.33685
• Monoisotopic Mass: 333.04355853
• SMILES: n1c(scc1CC(=O)[O-])c1cc(Oc2ccccc2)ccc1.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1csc(n1)c1cccc(c1)Oc1ccccc1.[Na+]
• InChI: InChI=1S/C17H13NO3S.Na/c19-16(20)10-13-11-22-17(18-13)12-5-4-8-15(9-12)21-14-6-2-1-3-7-14;/h1-9,11H,10H2,(H,19,20);/q;+1/p-1
• InChIKey: HOKQEQWPZCJPGM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07288347
• PubChem SID: 164291612
• PubChem CID: 23672769

CALCULATED PROPERTIES

• Acid pKa: 4.07262
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.727255
• LogD (pH = 7.4): 1.0564127
• Log P: 4.1806946
• Molar Refractivity: 104.3815 cm^3
• Polarizability: 32.78759 Å^3
• Polar Surface Area: 62.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.114

Product Information

• Purity: 95%