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

• ChemBase ID: 272231
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: n1nc(oc1COc1ccc(N)cc1)C.Cl
• Canonical SMILES: Nc1ccc(cc1)OCc1nnc(o1)C.Cl
• InChI: InChI=1S/C10H11N3O2.ClH/c1-7-12-13-10(15-7)6-14-9-4-2-8(11)3-5-9;/h2-5H,6,11H2,1H3;1H
• InChIKey: HHTXELKLILAXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785451
• PubChem SID: 164328141
• PubChem CID: 54592658

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16540138
• LogD (pH = 7.4): -0.11193398
• Log P: -0.11120738
• Molar Refractivity: 56.5275 cm^3
• Polarizability: 20.48496 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): -0.507

Product Information

• Purity: 95%