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

• ChemBase ID: 268858
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1c(onc1CCc1occc1)N
• Canonical SMILES: Nc1onc(c1)CCc1ccco1
• InChI: InChI=1S/C9H10N2O2/c10-9-6-7(11-13-9)3-4-8-2-1-5-12-8/h1-2,5-6H,3-4,10H2
• InChIKey: CYUVAXXVNMLOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-yl)ethyl]-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-[2-(furan-2-yl)ethyl]-1,2-oxazol-5-amine
• Synonyms: 3-[2-(furan-2-yl)ethyl]-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD11187393
• PubChem SID: 164324768
• PubChem CID: 28905681

CALCULATED PROPERTIES

• Acid pKa: 16.008652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9121125
• LogD (pH = 7.4): 0.91276574
• Log P: 0.9127741
• Molar Refractivity: 47.913 cm^3
• Polarizability: 17.479027 Å^3
• Polar Surface Area: 65.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.161

Product Information

• Purity: 95%