phenyl(5-propyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

• ChemBase ID: 276873
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: c1(nc(on1)CCC)C(c1ccccc1)N.Cl
• Canonical SMILES: CCCc1onc(n1)C(c1ccccc1)N.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c1-2-6-10-14-12(15-16-10)11(13)9-7-4-3-5-8-9;/h3-5,7-8,11H,2,6,13H2,1H3;1H
• InChIKey: KAVJINFMXYANMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(5-propyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: phenyl(5-propyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• Synonyms: phenyl(5-propyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD19686265
• PubChem SID: 164332783
• PubChem CID: 54594395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9912242
• LogD (pH = 7.4): 2.4036968
• Log P: 2.5739083
• Molar Refractivity: 62.6847 cm^3
• Polarizability: 23.83537 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%