2-[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazole

• ChemBase ID: 798437
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(cc(ccc1)C1=NCCO1)C1=NCCO1
• Canonical SMILES: C1CN=C(O1)c1cccc(c1)C1=NCCO1
• InChI: InChI=1S/C12H12N2O2/c1-2-9(11-13-4-6-15-11)8-10(3-1)12-14-5-7-16-12/h1-3,8H,4-7H2
• InChIKey: HMOZDINWBHMBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazole
• Synonyms: 1,3-bis(4,5-dihydro-2-oxazolyl)benzene

Database IDs

• CAS Number: 34052-90-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6310431
• LogD (pH = 7.4): 1.6435313
• Log P: 1.6436917
• Molar Refractivity: 60.616 cm^3
• Polarizability: 22.725386 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%