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

• ChemBase ID: 74506
• Molecular Formular: C9H7NO2S2
• Molecular Mass: 225.28738
• Monoisotopic Mass: 224.99182047
• SMILES: n1c(scc1c1ccc(s1)C(=O)O)C
• Canonical SMILES: Cc1scc(n1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C9H7NO2S2/c1-5-10-6(4-13-5)7-2-3-8(14-7)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: AEDWMWQOFJYAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400715-45-9
• MDL Number: MFCD02682053
• PubChem SID: 162039425
• PubChem CID: 614467

CALCULATED PROPERTIES

• Acid pKa: 3.3590405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19421053
• LogD (pH = 7.4): -1.0657551
• Log P: 2.1171062
• Molar Refractivity: 54.4015 cm^3
• Polarizability: 21.874203 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%