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

• ChemBase ID: 43876
• Molecular Formular: C10H6N2S
• Molecular Mass: 186.23304
• Monoisotopic Mass: 186.0251692
• SMILES: c1ccnc(c1C#N)c1cscc1
• Canonical SMILES: N#Cc1cccnc1c1ccsc1
• InChI: InChI=1S/C10H6N2S/c11-6-8-2-1-4-12-10(8)9-3-5-13-7-9/h1-5,7H
• InChIKey: DWILXKHBTORMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(thiophen-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-(3-Thienyl)nicotinonitrile; 2-Thien-3-ylnicotinonitrile

Database IDs

• CAS Number: 870065-06-8
• MDL Number: MFCD08689749
• PubChem SID: 162048639
• PubChem CID: 18526168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4251776
• LogD (pH = 7.4): 2.425187
• Log P: 2.425187
• Molar Refractivity: 51.4927 cm^3
• Polarizability: 20.88514 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%