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

• ChemBase ID: 39735
• Molecular Formular: C13H8N2O3
• Molecular Mass: 240.21422
• Monoisotopic Mass: 240.05349213
• SMILES: o1c(ccc1)c1c(oc(c1C#N)N)c1ccco1
• Canonical SMILES: N#Cc1c(N)oc(c1c1ccco1)c1ccco1
• InChI: InChI=1S/C13H8N2O3/c14-7-8-11(9-3-1-5-16-9)12(18-13(8)15)10-4-2-6-17-10/h1-6H,15H2
• InChIKey: RDQSOEAGWZLHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-bis(furan-2-yl)furan-3-carbonitrile
• IUPAC Traditional name: 2-amino-4,5-bis(furan-2-yl)furan-3-carbonitrile
• Synonyms: 2-Amino-3-cyano-4,5-di(furyl) furan; 5'-Amino-2,2':3',2''-terfuran-4'-carbonitrile; 2-Amino-3-cyano-4,5-di(fur-2-yl)furan; 5'-amino-2,2':3',2''-terfuran-4'-carbonitrile; 2-amino-4,5-bis(furan-2-yl)furan-3-carbonitrile

Database IDs

• CAS Number: 24386-17-2
• MDL Number: MFCD00099027
• PubChem SID: 161003042
• PubChem CID: 714249

CALCULATED PROPERTIES

• Acid pKa: 15.873963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5648977
• LogD (pH = 7.4): 1.5648977
• Log P: 1.5648977
• Molar Refractivity: 63.1784 cm^3
• Polarizability: 25.822472 Å^3
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C; 183-185°C
• Hydrophobicity(logP): 2.332

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%