2-aminofuran-3-carbonitrile

• ChemBase ID: 65213
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: o1c(c(cc1)C#N)N
• Canonical SMILES: Nc1occc1C#N
• InChI: InChI=1S/C5H4N2O/c6-3-4-1-2-8-5(4)7/h1-2H,7H2
• InChIKey: WCFLBCQUEZKJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminofuran-3-carbonitrile
• IUPAC Traditional name: 2-aminofuran-3-carbonitrile
• Synonyms: 2-Aminofuran-3-carbonitrile; 2-Aminofuran-3-carbonitrile; 2-Amino-3-cyanofuran; 2-Amino-3-furonitrile

Database IDs

• CAS Number: 139370-56-2
• MDL Number: MFCD09834958
• PubChem SID: 162030952
• PubChem CID: 22719613

CALCULATED PROPERTIES

• Acid pKa: 16.489697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22995257
• LogD (pH = 7.4): 0.22995257
• Log P: 0.22995257
• Molar Refractivity: 28.2467 cm^3
• Polarizability: 10.206847 Å^3
• Polar Surface Area: 62.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 96%; 98%