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

• ChemBase ID: 803986
• Molecular Formular: C10H7N3O
• Molecular Mass: 185.18208
• Monoisotopic Mass: 185.05891186
• SMILES: o1c(c(cc1c1ccncc1)C#N)N
• Canonical SMILES: N#Cc1cc(oc1N)c1ccncc1
• InChI: InChI=1S/C10H7N3O/c11-6-8-5-9(14-10(8)12)7-1-3-13-4-2-7/h1-5H,12H2
• InChIKey: GPJHWXAOVDCQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(pyridin-4-yl)furan-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-(pyridin-4-yl)furan-3-carbonitrile
• Synonyms: 2-AMINO-5-(PYRIDIN-4-YL)FURAN-3-CARBONITRILE

Database IDs

• CAS Number: 1196153-20-4

CALCULATED PROPERTIES

• Acid pKa: 16.821661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56659615
• LogD (pH = 7.4): 0.5793411
• Log P: 0.57950664
• Molar Refractivity: 51.1035 cm^3
• Polarizability: 20.217453 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%