4-[5-(5-aminopentyl)-1,2,4-oxadiazol-3-yl]-2-methoxyphenol hydrochloride

• ChemBase ID: 273093
• Molecular Formular: C14H20ClN3O3
• Molecular Mass: 313.7799
• Monoisotopic Mass: 313.1193192
• SMILES: n1c(noc1CCCCCN)c1cc(c(cc1)O)OC.Cl
• Canonical SMILES: NCCCCCc1onc(n1)c1ccc(c(c1)OC)O.Cl
• InChI: InChI=1S/C14H19N3O3.ClH/c1-19-12-9-10(6-7-11(12)18)14-16-13(20-17-14)5-3-2-4-8-15;/h6-7,9,18H,2-5,8,15H2,1H3;1H
• InChIKey: CDOMHZOBKNSCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483261
• PubChem SID: 164329003
• PubChem CID: 53518224

CALCULATED PROPERTIES

• Acid pKa: 8.982048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9098431
• LogD (pH = 7.4): -0.18169501
• Log P: 1.1144097
• Molar Refractivity: 86.9861 cm^3
• Polarizability: 29.49866 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.49

Product Information

• Purity: 95%