4-phenyl-5-(propan-2-yl)-2-(pyrrolidin-2-yl)-1,3-oxazole hydrochloride

• ChemBase ID: 277557
• Molecular Formular: C16H21ClN2O
• Molecular Mass: 292.80374
• Monoisotopic Mass: 292.13424098
• SMILES: n1c(c(oc1C1NCCC1)C(C)C)c1ccccc1.Cl
• Canonical SMILES: CC(c1oc(nc1c1ccccc1)C1CCCN1)C.Cl
• InChI: InChI=1S/C16H20N2O.ClH/c1-11(2)15-14(12-7-4-3-5-8-12)18-16(19-15)13-9-6-10-17-13;/h3-5,7-8,11,13,17H,6,9-10H2,1-2H3;1H
• InChIKey: RAXNOXHONSKVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-(propan-2-yl)-2-(pyrrolidin-2-yl)-1,3-oxazole hydrochloride
• IUPAC Traditional name: 5-isopropyl-4-phenyl-2-(pyrrolidin-2-yl)-1,3-oxazole hydrochloride
• Synonyms: 4-phenyl-5-(propan-2-yl)-2-(pyrrolidin-2-yl)-1,3-oxazole hydrochloride

Database IDs

• MDL Number: MFCD19982386
• PubChem SID: 164333467
• PubChem CID: 53613705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43997005
• LogD (pH = 7.4): 2.0933907
• Log P: 3.2845385
• Molar Refractivity: 75.5382 cm^3
• Polarizability: 30.913334 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%