5-(pyridin-3-yl)thiophene-2-carbaldehyde

• ChemBase ID: 101481
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: c1(sc(cc1)C=O)c1cnccc1
• Canonical SMILES: O=Cc1ccc(s1)c1cccnc1
• InChI: InChI=1S/C10H7NOS/c12-7-9-3-4-10(13-9)8-2-1-5-11-6-8/h1-7H
• InChIKey: DIQWXENHCURRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(pyridin-3-yl)thiophene-2-carbaldehyde
• Synonyms: 5-pyridin-3-ylthiophene-2-carbaldehyde

Database IDs

• CAS Number: 133531-43-8
• MDL Number: MFCD00115001
• PubChem SID: 162088218
• PubChem CID: 10899427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9941523
• LogD (pH = 7.4): 2.0244844
• Log P: 2.0248885
• Molar Refractivity: 52.2953 cm^3
• Polarizability: 20.950827 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%