5-(pyridin-2-yl)thiophene-2-carbaldehyde

• ChemBase ID: 80502
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: s1c(ccc1C=O)c1ccccn1
• Canonical SMILES: O=Cc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C10H7NOS/c12-7-8-4-5-10(13-8)9-3-1-2-6-11-9/h1-7H
• InChIKey: VAGVVFZWHTULBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-2-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(pyridin-2-yl)thiophene-2-carbaldehyde
• Synonyms: 5-pyridin-2-ylthiophene-2-carbaldehyde; 5-(Pyridin-2-yl)thiophene-2-carboxaldehyde

Database IDs

• CAS Number: 132706-12-8
• MDL Number: MFCD00114999
• PubChem SID: 162067622
• PubChem CID: 605127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4085486
• LogD (pH = 7.4): 2.4107113
• Log P: 2.410739
• Molar Refractivity: 51.9233 cm^3
• Polarizability: 20.958078 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%