2-amino-4-(furan-2-yl)-5-(furan-3-yl)furan-3-carbonitrile

• ChemBase ID: 12688
• Molecular Formular: C13H8N2O3
• Molecular Mass: 240.21422
• Monoisotopic Mass: 240.05349213
• SMILES: c1(c(c(oc1N)c1ccoc1)c1ccco1)C#N
• Canonical SMILES: N#Cc1c(N)oc(c1c1ccco1)c1ccoc1
• InChI: InChI=1S/C13H8N2O3/c14-6-9-11(10-2-1-4-17-10)12(18-13(9)15)8-3-5-16-7-8/h1-5,7H,15H2
• InChIKey: VIGZRBKUIWAODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(furan-2-yl)-5-(furan-3-yl)furan-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(furan-2-yl)-5-(furan-3-yl)furan-3-carbonitrile
• Synonyms: 5'-Amino-[2,3';2',3'']terfuran-4'-carbonitrile

Database IDs

• MDL Number: MFCD01872249
• PubChem SID: 160975995
• PubChem CID: 774260

CALCULATED PROPERTIES

• Acid pKa: 16.384882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6448966
• LogD (pH = 7.4): 1.6448966
• Log P: 1.6448966
• Molar Refractivity: 63.3009 cm^3
• Polarizability: 25.816326 Å^3
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false