5-(2-methyl-1,3-thiazol-4-yl)furan-3-carboxylic acid

• ChemBase ID: 268708
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: c1(cc(c2nc(sc2)C)oc1)C(=O)O
• Canonical SMILES: Cc1scc(n1)c1occ(c1)C(=O)O
• InChI: InChI=1S/C9H7NO3S/c1-5-10-7(4-14-5)8-2-6(3-13-8)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: RIRGICPHIMIPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-1,3-thiazol-4-yl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-(2-methyl-1,3-thiazol-4-yl)furan-3-carboxylic acid
• Synonyms: 5-(2-methyl-1,3-thiazol-4-yl)furan-3-carboxylic acid

Database IDs

• MDL Number: MFCD16622187
• PubChem SID: 164324618
• PubChem CID: 47003397

CALCULATED PROPERTIES

• Acid pKa: 4.299186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27896222
• LogD (pH = 7.4): -1.4588487
• Log P: 1.5060086
• Molar Refractivity: 50.1184 cm^3
• Polarizability: 20.079767 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%