4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methoxy]aniline hydrochloride

• ChemBase ID: 273170
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: n1c(onc1COc1ccc(N)cc1)C1CC1.Cl
• Canonical SMILES: Nc1ccc(cc1)OCc1noc(n1)C1CC1.Cl
• InChI: InChI=1S/C12H13N3O2.ClH/c13-9-3-5-10(6-4-9)16-7-11-14-12(17-15-11)8-1-2-8;/h3-6,8H,1-2,7,13H2;1H
• InChIKey: ZHXBJGZZNNRMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483276
• PubChem SID: 164329080
• PubChem CID: 54592764

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8818123
• LogD (pH = 7.4): 1.9355334
• Log P: 1.9362633
• Molar Refractivity: 63.8009 cm^3
• Polarizability: 23.432371 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.837

Product Information

• Purity: 95%