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

• ChemBase ID: 42714
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: c1(c2c(C=O)cccn2)cscc1
• Canonical SMILES: O=Cc1cccnc1c1ccsc1
• InChI: InChI=1S/C10H7NOS/c12-6-8-2-1-4-11-10(8)9-3-5-13-7-9/h1-7H
• InChIKey: HAUWSNYPEZPXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(thiophen-3-yl)pyridine-3-carbaldehyde
• Synonyms: 2-(3-Thienyl)nicotinaldehyde

Database IDs

• MDL Number: MFCD06659610
• PubChem SID: 162047477
• PubChem CID: 2764564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.279133
• LogD (pH = 7.4): 2.2815623
• Log P: 2.2815933
• Molar Refractivity: 52.3551 cm^3
• Polarizability: 20.939741 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%