3-(furan-2-yl)-1,2-oxazol-5-amine

• ChemBase ID: 91160
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: o1cccc1c1noc(c1)N
• Canonical SMILES: Nc1onc(c1)c1ccco1
• InChI: InChI=1S/C7H6N2O2/c8-7-4-5(9-11-7)6-2-1-3-10-6/h1-4H,8H2
• InChIKey: MKXZGFIJQYOAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(furan-2-yl)-1,2-oxazol-5-amine
• Synonyms: 3-(2-furyl)isoxazol-5-amine; 3-(Furan-2-yl)isoxazol-5-amine; 5-Amino-3-(fur-2-yl)isoxazole; 3-(furan-2-yl)isoxazol-5-amine

Database IDs

• CAS Number: 33866-44-3
• MDL Number: MFCD01754641
• PubChem SID: 162077864
• PubChem CID: 2517654

CALCULATED PROPERTIES

• Acid pKa: 15.534235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.69147485
• LogD (pH = 7.4): 0.69147855
• Log P: 0.6914786
• Molar Refractivity: 38.6088 cm^3
• Polarizability: 15.285115 Å^3
• Polar Surface Area: 65.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C; 99°C
• Hydrophobicity(logP): 1.253

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%