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

• ChemBase ID: 59680
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: n1c(scc1CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1scc(n1)CC(=O)O
• InChI: InChI=1S/C13H13NO4S/c1-17-10-4-3-8(5-11(10)18-2)13-14-9(7-19-13)6-12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
• InChIKey: GIKGQBQBMPIEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06341987
• PubChem SID: 162064443
• PubChem CID: 2079386

CALCULATED PROPERTIES

• Acid pKa: 3.865358
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.70352715
• LogD (pH = 7.4): -0.8772279
• Log P: 2.250714
• Molar Refractivity: 80.23 cm^3
• Polarizability: 27.656485 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.59

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%