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

• ChemBase ID: 75878
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: n1c(ccc(c1)C=O)c1cccs1
• Canonical SMILES: O=Cc1ccc(nc1)c1cccs1
• InChI: InChI=1S/C10H7NOS/c12-7-8-3-4-9(11-6-8)10-2-1-5-13-10/h1-7H
• InChIKey: TZMYWLDEGHJHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-2-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(thiophen-2-yl)pyridine-3-carbaldehyde
• Synonyms: 6-thien-2-ylnicotinaldehyde; 6-Thien-2-ylpyridine-3-carboxaldehyde; 6-Thien-2-ylnicotinaldehyde 97%

Database IDs

• CAS Number: 834884-61-6
• MDL Number: MFCD04115421
• PubChem SID: 162040796
• PubChem CID: 24229542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2781062
• LogD (pH = 7.4): 2.278297
• Log P: 2.2782996
• Molar Refractivity: 52.1392 cm^3
• Polarizability: 20.942362 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%; 98%