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

• ChemBase ID: 269624
• Molecular Formular: C8H10Cl2N4O
• Molecular Mass: 249.0972
• Monoisotopic Mass: 248.02316632
• SMILES: n1c(noc1CN)c1ncccc1.Cl.Cl
• Canonical SMILES: NCc1onc(n1)c1ccccn1.Cl.Cl
• InChI: InChI=1S/C8H8N4O.2ClH/c9-5-7-11-8(12-13-7)6-3-1-2-4-10-6;;/h1-4H,5,9H2;2*1H
• InChIKey: CHQVHCKEYVGBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483165
• PubChem SID: 164325534
• PubChem CID: 54592567

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.001478
• LogD (pH = 7.4): 0.42382804
• Log P: 0.60083205
• Molar Refractivity: 57.3567 cm^3
• Polarizability: 18.20275 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.649

Product Information

• Purity: 95%