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

• ChemBase ID: 272824
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: n1c(onc1C)COc1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)OCc1onc(n1)C.Cl
• InChI: InChI=1S/C10H11N3O2.ClH/c1-7-12-10(15-13-7)6-14-9-4-2-8(11)3-5-9;/h2-5H,6,11H2,1H3;1H
• InChIKey: HBDKNANIWXJWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838670
• PubChem SID: 164328734
• PubChem CID: 54592672

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1668013
• LogD (pH = 7.4): 1.220339
• Log P: 1.2210661
• Molar Refractivity: 56.4017 cm^3
• Polarizability: 20.484589 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.393

Product Information

• Purity: 95%