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

• ChemBase ID: 275766
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c1(nc(no1)CN)C1Oc2c(OC1)cccc2
• Canonical SMILES: NCc1noc(n1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C11H11N3O3/c12-5-10-13-11(17-14-10)9-6-15-7-3-1-2-4-8(7)16-9/h1-4,9H,5-6,12H2
• InChIKey: LMXWCTDCMOAUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13428922
• PubChem SID: 164331676
• PubChem CID: 54593850

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0309519
• LogD (pH = 7.4): 0.5728585
• Log P: 0.89738786
• Molar Refractivity: 59.3005 cm^3
• Polarizability: 22.761889 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.128

Product Information

• Purity: 95%