{[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}(methyl)amine hydrochloride

• ChemBase ID: 254550
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: n1c(cc(o1)CNC)c1ccc(cc1)OC.Cl
• Canonical SMILES: CNCc1onc(c1)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C12H14N2O2.ClH/c1-13-8-11-7-12(14-16-11)9-3-5-10(15-2)6-4-9;/h3-7,13H,8H2,1-2H3;1H
• InChIKey: KQABWOHXBIEJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}(methyl)amine hydrochloride
• Synonyms: N-{[3-(4-methoxyphenyl)isoxazol-5-yl]methyl}-N-methylamine hydrochloride

Database IDs

• MDL Number: MFCD09863304
• PubChem SID: 164310460
• PubChem CID: 42929097

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9487291
• LogD (pH = 7.4): 0.7734047
• Log P: 1.6915456
• Molar Refractivity: 61.8529 cm^3
• Polarizability: 24.99106 Å^3
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%