2-[(furan-2-ylmethyl)amino]benzonitrile

• ChemBase ID: 255579
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: N#Cc1c(NCc2occc2)cccc1
• Canonical SMILES: N#Cc1ccccc1NCc1ccco1
• InChI: InChI=1S/C12H10N2O/c13-8-10-4-1-2-6-12(10)14-9-11-5-3-7-15-11/h1-7,14H,9H2
• InChIKey: KUDSLEWSBLTGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]benzonitrile
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]benzonitrile
• Synonyms: 2-[(furan-2-ylmethyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD11144634
• PubChem SID: 164311489
• PubChem CID: 23293121

CALCULATED PROPERTIES

• Acid pKa: 15.653257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0868063
• LogD (pH = 7.4): 2.0868394
• Log P: 2.08684
• Molar Refractivity: 58.9769 cm^3
• Polarizability: 21.594349 Å^3
• Polar Surface Area: 48.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.4

Product Information

• Purity: 95%