5-(pyridin-4-yl)thiophene-2-carboxylic acid

• ChemBase ID: 90350
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: s1c(ccc1c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1ccncc1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)9-2-1-8(14-9)7-3-5-11-6-4-7/h1-6H,(H,12,13)
• InChIKey: OJOWGMLSJKRJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(pyridin-4-yl)thiophene-2-carboxylic acid
• Synonyms: 5-pyrid-4-ylthiophene-2-carboxylic acid; 4-(2-Carboxythien-5-yl)pyridine; 5-(Pyridin-4-yl)thiophene-2-carboxylic acid 97%

Database IDs

• CAS Number: 216867-32-2
• MDL Number: MFCD07376007
• PubChem SID: 162077167
• PubChem CID: 21928576

CALCULATED PROPERTIES

• Acid pKa: 3.0110369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.022220077
• LogD (pH = 7.4): -1.3813161
• Log P: 0.9722955
• Molar Refractivity: 52.9675 cm^3
• Polarizability: 21.382578 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%