methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine dihydrochloride

• ChemBase ID: 273482
• Molecular Formular: C9H12Cl2N4O
• Molecular Mass: 263.12378
• Monoisotopic Mass: 262.03881638
• SMILES: n1c(noc1CNC)c1cnccc1.Cl.Cl
• Canonical SMILES: CNCc1onc(n1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C9H10N4O.2ClH/c1-10-6-8-12-9(13-14-8)7-3-2-4-11-5-7;;/h2-5,10H,6H2,1H3;2*1H
• InChIKey: MKTXDPPHKSIBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine dihydrochloride
• IUPAC Traditional name: methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine dihydrochloride
• Synonyms: methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine dihydrochloride

Database IDs

• MDL Number: MFCD18785487
• PubChem SID: 164329392
• PubChem CID: 54592854

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3004378
• LogD (pH = 7.4): 0.29975894
• Log P: 0.60561985
• Molar Refractivity: 62.5033 cm^3
• Polarizability: 20.03239 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.443

Product Information

• Purity: 95%