2-amino-5-phenylfuran-3-carbonitrile

• ChemBase ID: 91874
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: o1c(cc(c1N)C#N)c1ccccc1
• Canonical SMILES: N#Cc1cc(oc1N)c1ccccc1
• InChI: InChI=1S/C11H8N2O/c12-7-9-6-10(14-11(9)13)8-4-2-1-3-5-8/h1-6H,13H2
• InChIKey: UWTDTJWGYWUILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-phenylfuran-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-phenylfuran-3-carbonitrile
• Synonyms: 2-Amino-3-cyano-5-phenylfuran; 2-Amino-5-phenyl-3-furonitrile; 2-amino-5-phenylfuran-3-carbonitrile

Database IDs

• CAS Number: 14742-32-6
• MDL Number: MFCD00463472
• PubChem SID: 162078572
• PubChem CID: 693961

CALCULATED PROPERTIES

• Acid pKa: 16.901669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7971791
• LogD (pH = 7.4): 1.7971791
• Log P: 1.7971791
• Molar Refractivity: 53.2604 cm^3
• Polarizability: 21.131762 Å^3
• Polar Surface Area: 62.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%