[(4R,5R)-5-(4-iodophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol

• ChemBase ID: 293855
• Molecular Formular: C16H14INO2
• Molecular Mass: 379.19233
• Monoisotopic Mass: 379.00692669
• SMILES: OC[C@H]1N=C(c2ccccc2)O[C@@H]1c1ccc(I)cc1
• Canonical SMILES: OC[C@H]1N=C(O[C@@H]1c1ccc(cc1)I)c1ccccc1
• InChI: InChI=1S/C16H14INO2/c17-13-8-6-11(7-9-13)15-14(10-19)18-16(20-15)12-4-2-1-3-5-12/h1-9,14-15,19H,10H2/t14-,15-/m1/s1
• InChIKey: ZCFMVNLKICQFTI-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4R,5R)-5-(4-iodophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
• IUPAC Traditional name: [(4R,5R)-5-(4-iodophenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
• Synonyms: ((4R,5R)-5-(4-Iodophenyl)-2-phenyl-4,5-dihydrooxazol-4-yl)methanol

Database IDs

• CAS Number: 927689-68-7
• PubChem SID: 180679386
• PubChem CID: 27282308

CALCULATED PROPERTIES

• Acid pKa: 14.714432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.891202
• LogD (pH = 7.4): 3.891317
• Log P: 3.8913186
• Molar Refractivity: 86.9448 cm^3
• Polarizability: 33.624752 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%