{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}(methyl)amine

• ChemBase ID: 88020
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: o1c(ccc1)c1cc(no1)CNC
• Canonical SMILES: CNCc1noc(c1)c1ccco1
• InChI: InChI=1S/C9H10N2O2/c1-10-6-7-5-9(13-11-7)8-3-2-4-12-8/h2-5,10H,6H2,1H3
• InChIKey: CQBVGZVXQOWFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}(methyl)amine
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-N-methylamine; N-{[5-(Fur-2-yl)isoxazol-3-yl]methyl}-N-methylamine; 3-[(Methylamino)methyl]-5-(fur-2-yl)isoxazole 97%

Database IDs

• CAS Number: 857348-51-7
• MDL Number: MFCD08060509
• PubChem SID: 162075060
• PubChem CID: 7537518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9272598
• LogD (pH = 7.4): -0.1938332
• Log P: 0.6050851
• Molar Refractivity: 47.6304 cm^3
• Polarizability: 19.34919 Å^3
• Polar Surface Area: 51.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%