2-[(thiophen-2-ylmethyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 33903
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: c1(c(C#N)cccn1)NCc1sccc1
• Canonical SMILES: N#Cc1cccnc1NCc1cccs1
• InChI: InChI=1S/C11H9N3S/c12-7-9-3-1-5-13-11(9)14-8-10-4-2-6-15-10/h1-6H,8H2,(H,13,14)
• InChIKey: VWMYTCXMQQUOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(thiophen-2-ylmethyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(thiophen-2-ylmethyl)amino]pyridine-3-carbonitrile
• Synonyms: 2-[(Thien-2-ylmethyl)amino]nicotinonitrile

Database IDs

• MDL Number: MFCD09455275
• PubChem SID: 160997210
• PubChem CID: 17221185

CALCULATED PROPERTIES

• Acid pKa: 16.527948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3149989
• LogD (pH = 7.4): 2.316244
• Log P: 2.3162596
• Molar Refractivity: 61.6325 cm^3
• Polarizability: 22.489752 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false