2-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 807529
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: s1c(ncc1C(=O)O)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)C(=O)O
• InChI: InChI=1S/C11H9NO3S/c1-15-8-4-2-3-7(5-8)10-12-6-9(16-10)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: MRCKYXUAIXVAJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(3-METHOXY-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2286773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.034394898
• LogD (pH = 7.4): -1.151969
• Log P: 2.28916
• Molar Refractivity: 69.8715 cm^3
• Polarizability: 23.283684 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%