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

• ChemBase ID: 33904
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c1(c(C#N)cccn1)NCc1occc1
• Canonical SMILES: N#Cc1cccnc1NCc1ccco1
• InChI: InChI=1S/C11H9N3O/c12-7-9-3-1-5-13-11(9)14-8-10-4-2-6-15-10/h1-6H,8H2,(H,13,14)
• InChIKey: KXZBGSYFNVDYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09455276
• PubChem SID: 160997211
• PubChem CID: 17221186

CALCULATED PROPERTIES

• Acid pKa: 15.845251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4623984
• LogD (pH = 7.4): 1.4636096
• Log P: 1.463625
• Molar Refractivity: 57.1335 cm^3
• Polarizability: 20.704872 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false