5-amino-3-(furan-2-yl)-1,2-oxazole-4-carbonitrile

• ChemBase ID: 35838
• Molecular Formular: C8H5N3O2
• Molecular Mass: 175.1442
• Monoisotopic Mass: 175.03817642
• SMILES: c1(c(noc1N)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)onc1c1ccco1
• InChI: InChI=1S/C8H5N3O2/c9-4-5-7(11-13-8(5)10)6-2-1-3-12-6/h1-3H,10H2
• InChIKey: PUJJVDSMGLPWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(furan-2-yl)-1,2-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(furan-2-yl)-1,2-oxazole-4-carbonitrile
• Synonyms: 5-Amino-3-(2-furyl)isoxazole-4-carbonitrile

Database IDs

• CAS Number: 933219-27-3
• MDL Number: MFCD09703160
• PubChem SID: 160999145
• PubChem CID: 20975251

CALCULATED PROPERTIES

• Acid pKa: 13.844946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5475743
• LogD (pH = 7.4): 0.54757464
• Log P: 0.5475748
• Molar Refractivity: 44.3304 cm^3
• Polarizability: 17.145342 Å^3
• Polar Surface Area: 88.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false