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

• ChemBase ID: 262302
• Molecular Formular: C9H7NO2S2
• Molecular Mass: 225.28738
• Monoisotopic Mass: 224.99182047
• SMILES: c1(cc(c2nc(sc2)C)sc1)C(=O)O
• Canonical SMILES: Cc1scc(n1)c1scc(c1)C(=O)O
• InChI: InChI=1S/C9H7NO2S2/c1-5-10-7(4-13-5)8-2-6(3-14-8)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: TWXUVNYVLSBNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913122
• PubChem SID: 164318212
• PubChem CID: 45792023

CALCULATED PROPERTIES

• Acid pKa: 3.5640879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27152327
• LogD (pH = 7.4): -1.1394665
• Log P: 2.0433295
• Molar Refractivity: 54.6174 cm^3
• Polarizability: 21.867853 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.838

Product Information

• Purity: 95%