2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-amine hydrochloride

• ChemBase ID: 266770
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: n1c(oc(c1CCN)C)c1ccccc1.Cl
• Canonical SMILES: NCCc1nc(oc1C)c1ccccc1.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c1-9-11(7-8-13)14-12(15-9)10-5-3-2-4-6-10;/h2-6H,7-8,13H2,1H3;1H
• InChIKey: FQKBQTSVCNYGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanamine hydrochloride
• Synonyms: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16040054
• PubChem SID: 164322680
• PubChem CID: 23088105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4025456
• LogD (pH = 7.4): -0.45049772
• Log P: 1.5837219
• Molar Refractivity: 69.6693 cm^3
• Polarizability: 23.491043 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%