2-(3-methoxyphenyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 44554
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: c1(nc(sc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C11H9NO3S/c1-15-8-4-2-3-7(5-8)10-12-9(6-16-10)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: AQWFWIIMHLYERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(3-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 115299-07-5
• MDL Number: MFCD07375294
• PubChem SID: 162049317
• PubChem CID: 15623065

CALCULATED PROPERTIES

• Acid pKa: 3.1766937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2410122
• LogD (pH = 7.4): -0.9073108
• Log P: 2.5425708
• Molar Refractivity: 69.7154 cm^3
• Polarizability: 23.278738 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%