5-(1H-imidazol-2-yl)thiophene-2-carboxylic acid

• ChemBase ID: 306546
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: s1c(c2ncc[nH]2)ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C8H6N2O2S/c11-8(12)6-2-1-5(13-6)7-9-3-4-10-7/h1-4H,(H,9,10)(H,11,12)
• InChIKey: PGUWFIYCECLTFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(1H-imidazol-2-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(1H-imidazol-2-yl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 915922-58-6
• MDL Number: MFCD08059721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.031428754
• LogD (pH = 7.4): -1.423742
• Log P: 0.20098723
• Molar Refractivity: 58.0446 cm^3
• Polarizability: 18.483156 Å^3
• Polar Surface Area: 65.98 Å^2