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

• ChemBase ID: 308747
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1c(onc1CN)c1cc2c(OCO2)cc1
• Canonical SMILES: NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H9N3O3/c11-4-9-12-10(16-13-9)6-1-2-7-8(3-6)15-5-14-7/h1-3H,4-5,11H2
• InChIKey: CEKJZKOPRRBIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1119452-20-8
• MDL Number: MFCD07364465

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81135726
• LogD (pH = 7.4): 0.80006945
• Log P: 1.1345848
• Molar Refractivity: 65.5267 cm^3
• Polarizability: 21.58572 Å^3
• Polar Surface Area: 83.4 Å^2