[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methanamine

• ChemBase ID: 115239
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1(c2cc(no2)CN)oc2c(c1)cccc2
• Canonical SMILES: NCc1noc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C12H10N2O2/c13-7-9-6-12(16-14-9)11-5-8-3-1-2-4-10(8)15-11/h1-6H,7,13H2
• InChIKey: QUNOAWOVGFEHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methanamine
• IUPAC Traditional name: [5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methanamine
• Synonyms: {[5-(1-Benzofuran-2-yl)isoxazol-3-yl]methyl}amine hydrochloride

Database IDs

• MDL Number: MFCD11519390
• PubChem SID: 162099999
• PubChem CID: 30545068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2349219
• LogD (pH = 7.4): 0.45703295
• Log P: 1.1913825
• Molar Refractivity: 59.1835 cm^3
• Polarizability: 25.0604 Å^3
• Polar Surface Area: 65.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.556

Product Information

• Purity: 95+%
• Salt Data: HCl