[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methanamine dihydrochloride

• ChemBase ID: 53820
• Molecular Formular: C8H10Cl2N4O
• Molecular Mass: 249.0972
• Monoisotopic Mass: 248.02316632
• SMILES: c1(c2noc(n2)CN)cccnc1.Cl.Cl
• Canonical SMILES: NCc1onc(n1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C8H8N4O.2ClH/c9-4-7-11-8(12-13-7)6-2-1-3-10-5-6;;/h1-3,5H,4,9H2;2*1H
• InChIKey: VCISCFABTKWQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methanamine dihydrochloride
• IUPAC Traditional name: [3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methanamine dihydrochloride
• Synonyms: 5-Aminomethyl-3-pyridin-3-yl-[1,2,4]oxadiazole dihydrochloride; [3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD15142769
• PubChem SID: 162058583
• PubChem CID: 56832307

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.401427
• LogD (pH = 7.4): 0.0341291
• Log P: 0.21371897
• Molar Refractivity: 57.7287 cm^3
• Polarizability: 18.194786 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.859

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%