4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 113900
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: c12C(NC(Cc1nc[nH]2)C(=O)O)c1sccc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2C(N1)c1cccs1
• InChI: InChI=1S/C11H11N3O2S/c15-11(16)7-4-6-9(13-5-12-6)10(14-7)8-2-1-3-17-8/h1-3,5,7,10,14H,4H2,(H,12,13)(H,15,16)
• InChIKey: AOYPUEQTXLZQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-(thiophen-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-(thiophen-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-(2-Thienyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD04448841
• PubChem SID: 162099190
• PubChem CID: 2771119

CALCULATED PROPERTIES

• Acid pKa: 2.9100575
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8159872
• LogD (pH = 7.4): -1.8661283
• Log P: -0.8295428
• Molar Refractivity: 62.1138 cm^3
• Polarizability: 24.125895 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.034
• Hydrophobicity(logP): -2.161

Product Information

• Purity: 95%; 95+%