[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methanamine

• ChemBase ID: 265186
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: n1c(onc1CN)c1occc1
• Canonical SMILES: NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C7H7N3O2/c8-4-6-9-7(12-10-6)5-2-1-3-11-5/h1-3H,4,8H2
• InChIKey: RDNGKMYQHYNSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
• IUPAC Traditional name: [5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
• Synonyms: [5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methanamine; 1-[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methanamine

Database IDs

• CAS Number: 946745-19-3
• MDL Number: MFCD07364484
• PubChem SID: 164321096
• PubChem CID: 17604991

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4297668
• LogD (pH = 7.4): 0.1760156
• Log P: 0.50308216
• Molar Refractivity: 52.1507 cm^3
• Polarizability: 16.0103 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.07

Product Information

• Purity: 95%