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

• ChemBase ID: 34108
• Molecular Formular: C10H10ClN3O3
• Molecular Mass: 255.6577
• Monoisotopic Mass: 255.04106888
• SMILES: o1nc(nc1c1ccc2c(c1)OCO2)CN.Cl
• Canonical SMILES: NCc1noc(n1)c1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C10H9N3O3.ClH/c11-4-9-12-10(16-13-9)6-1-2-7-8(3-6)15-5-14-7;/h1-3H,4-5,11H2;1H
• InChIKey: WKTHWJOMKSGKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027003
• PubChem SID: 160997415
• PubChem CID: 46736938

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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false