3-(pyridine-4-amido)thiophene-2-carboxylic acid

• ChemBase ID: 258546
• Molecular Formular: C11H8N2O3S
• Molecular Mass: 248.25782
• Monoisotopic Mass: 248.02556313
• SMILES: c1(c(NC(=O)c2ccncc2)ccs1)C(=O)O
• Canonical SMILES: O=C(c1ccncc1)Nc1ccsc1C(=O)O
• InChI: InChI=1S/C11H8N2O3S/c14-10(7-1-4-12-5-2-7)13-8-3-6-17-9(8)11(15)16/h1-6H,(H,13,14)(H,15,16)
• InChIKey: MQJQQTDTQYSZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridine-4-amido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(pyridine-4-amido)thiophene-2-carboxylic acid
• Synonyms: 3-(pyridine-4-amido)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09050934
• PubChem SID: 164314456
• PubChem CID: 16778444

CALCULATED PROPERTIES

• Acid pKa: 3.579152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13204493
• LogD (pH = 7.4): -1.2903087
• Log P: 1.8956698
• Molar Refractivity: 63.5807 cm^3
• Polarizability: 23.144184 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 2.016

Product Information

• Purity: 95%