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

• ChemBase ID: 259409
• Molecular Formular: C8H10Cl2N4O
• Molecular Mass: 249.0972
• Monoisotopic Mass: 248.02316632
• SMILES: n1c(noc1CN)c1ccncc1.Cl.Cl
• Canonical SMILES: NCc1onc(n1)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C8H8N4O.2ClH/c9-5-7-11-8(12-13-7)6-1-3-10-4-2-6;;/h1-4H,5,9H2;2*1H
• InChIKey: UBVNMUUCUBOZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858038
• PubChem SID: 164315319
• PubChem CID: 45791421

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3976686
• LogD (pH = 7.4): 0.03368827
• Log P: 0.21371897
• Molar Refractivity: 57.7287 cm^3
• Polarizability: 18.193272 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -0.859

Product Information

• Purity: 95%