5-(thiophen-2-yl)pyridine-3-carbaldehyde

• ChemBase ID: 811561
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: n1cc(cc(c1)c1sccc1)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1cccs1
• InChI: InChI=1S/C10H7NOS/c12-7-8-4-9(6-11-5-8)10-2-1-3-13-10/h1-7H
• InChIKey: FBPWUPSFSBCFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(thiophen-2-yl)pyridine-3-carbaldehyde
• Synonyms: 5-(THIOPHEN-2-YL)PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 342601-29-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8904262
• LogD (pH = 7.4): 1.8924236
• Log P: 1.8924491
• Molar Refractivity: 52.5112 cm^3
• Polarizability: 20.934805 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%