4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 257323
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: c1(sc(nc1C)c1oc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(o1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C10H9NO3S/c1-5-3-4-7(14-5)9-11-6(2)8(15-9)10(12)13/h3-4H,1-2H3,(H,12,13)
• InChIKey: WQDZTKMQAIQREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(5-methyl-2-furyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11505389
• PubChem SID: 164313233
• PubChem CID: 39869991

CALCULATED PROPERTIES

• Acid pKa: 3.044601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5841952
• LogD (pH = 7.4): -1.6311054
• Log P: 1.8380094
• Molar Refractivity: 65.5404 cm^3
• Polarizability: 21.21732 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.813

Product Information

• Purity: 95%