2,3-dihydro-1,4-benzodioxin-6-yl(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

• ChemBase ID: 276932
• Molecular Formular: C12H14ClN3O3
• Molecular Mass: 283.71086
• Monoisotopic Mass: 283.072369
• SMILES: c1(nc(on1)C)C(c1cc2c(OCCO2)cc1)N.Cl
• Canonical SMILES: Cc1onc(n1)C(c1ccc2c(c1)OCCO2)N.Cl
• InChI: InChI=1S/C12H13N3O3.ClH/c1-7-14-12(15-18-7)11(13)8-2-3-9-10(6-8)17-5-4-16-9;/h2-3,6,11H,4-5,13H2,1H3;1H
• InChIKey: IHMKSYGEIPYYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-6-yl(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-yl(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• Synonyms: 2,3-dihydro-1,4-benzodioxin-6-yl(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD19686272
• PubChem SID: 164332842
• PubChem CID: 54594431

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.577637
• LogD (pH = 7.4): 0.79010785
• Log P: 0.93900526
• Molar Refractivity: 64.4142 cm^3
• Polarizability: 24.512997 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.013

Product Information

• Purity: 95%