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

• ChemBase ID: 307672
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1c(onc1CN)C1OCCC1
• Canonical SMILES: NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C7H11N3O2/c8-4-6-9-7(12-10-6)5-2-1-3-11-5/h5H,1-4,8H2
• InChIKey: VURLXSWIIQBSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
• IUPAC Traditional name: [5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
• Synonyms: 1-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methanamine

Database IDs

• CAS Number: 1082766-07-1
• MDL Number: MFCD11505280

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0044312
• LogD (pH = 7.4): -0.40042186
• Log P: -0.075638115
• Molar Refractivity: 42.8386 cm^3
• Polarizability: 16.208357 Å^3
• Polar Surface Area: 74.17 Å^2