3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine hydrochloride

• ChemBase ID: 121053
• Molecular Formular: C11H13Cl2N3O
• Molecular Mass: 274.14642
• Monoisotopic Mass: 273.04356741
• SMILES: c1(nc(on1)CCCN)c1c(Cl)cccc1.Cl
• Canonical SMILES: NCCCc1onc(n1)c1ccccc1Cl.Cl
• InChI: InChI=1S/C11H12ClN3O.ClH/c12-9-5-2-1-4-8(9)11-14-10(16-15-11)6-3-7-13;/h1-2,4-5H,3,6-7,13H2;1H
• InChIKey: GBDORUUDVUVEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine hydrochloride
• IUPAC Traditional name: 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine hydrochloride
• Synonyms: 3-(3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl)propan-1-amine hydrochloride

Database IDs

• PubChem SID: 162215406
• PubChem CID: 71308041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7161414
• LogD (pH = 7.4): -0.06263159
• Log P: 2.4767542
• Molar Refractivity: 74.1448 cm^3
• Polarizability: 24.577217 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl