5-(pyridin-4-yl)thiophene-2-carbaldehyde

• ChemBase ID: 77509
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: s1c(ccc1C=O)c1ccncc1
• Canonical SMILES: O=Cc1ccc(s1)c1ccncc1
• InChI: InChI=1S/C10H7NOS/c12-7-9-1-2-10(13-9)8-3-5-11-6-4-8/h1-7H
• InChIKey: SZPFXOQATCPCET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(pyridin-4-yl)thiophene-2-carbaldehyde
• Synonyms: 4-(5-Formylthien-2-yl)pyridine; 2-Formyl-5-(pyridin-4-yl)thiophene; 5-(Pyridin-4-yl)thiophene-2-carboxaldehyde 97%; 5-pyrid-4-ylthiophene-2-carbaldehyde

Database IDs

• CAS Number: 129770-69-0
• MDL Number: MFCD06802777
• PubChem SID: 162042381
• PubChem CID: 11052422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0062234
• LogD (pH = 7.4): 2.0246472
• Log P: 2.0248885
• Molar Refractivity: 52.2953 cm^3
• Polarizability: 20.948069 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132.5-134°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%