5-(pyridin-3-yl)thiophene-2-carboxylic acid

• ChemBase ID: 77910
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: s1c(ccc1c1cccnc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1cccnc1
• InChI: InChI=1S/C10H7NO2S/c12-10(13)9-4-3-8(14-9)7-2-1-5-11-6-7/h1-6H,(H,12,13)
• InChIKey: HENDYXUZFUWIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(pyridin-3-yl)thiophene-2-carboxylic acid
• Synonyms: 5-pyrid-3-ylthiophene-2-carboxylic acid; 5-(Pyridin-3-yl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 278803-20-6
• MDL Number: MFCD06496471
• PubChem SID: 162042752
• PubChem CID: 4739100

CALCULATED PROPERTIES

• Acid pKa: 3.2607214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03551669
• LogD (pH = 7.4): -1.375779
• Log P: 0.96043175
• Molar Refractivity: 52.9675 cm^3
• Polarizability: 21.38517 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%