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

• ChemBase ID: 269655
• Molecular Formular: C9H12Cl2N4O
• Molecular Mass: 263.12378
• Monoisotopic Mass: 262.03881638
• SMILES: n1c(noc1CCN)c1ccncc1.Cl.Cl
• Canonical SMILES: NCCc1onc(n1)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C9H10N4O.2ClH/c10-4-1-8-12-9(13-14-8)7-2-5-11-6-3-7;;/h2-3,5-6H,1,4,10H2;2*1H
• InChIKey: XSWQMQVFIBIMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196663
• PubChem SID: 164325565
• PubChem CID: 71758735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6799028
• LogD (pH = 7.4): -1.3608952
• Log P: 0.40449932
• Molar Refractivity: 62.4281 cm^3
• Polarizability: 19.953833 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -0.75

Product Information

• Purity: 95%