2-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 245299
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: c1(nc(CC(=O)O)cs1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1scc(n1)CC(=O)O
• InChI: InChI=1S/C13H13NO4S/c1-17-10-5-3-4-9(12(10)18-2)13-14-8(7-19-13)6-11(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
• InChIKey: SJLSXSKURJTDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD06655280
• PubChem SID: 164301209
• PubChem CID: 2526747

CALCULATED PROPERTIES

• Acid pKa: 4.0528316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8996054
• LogD (pH = 7.4): -0.76694393
• Log P: 2.3650649
• Molar Refractivity: 80.23 cm^3
• Polarizability: 27.664776 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.03

Product Information

• Purity: 95%