(3-phenyl-5,6-dihydro-4H-1,2,4-oxadiazin-6-yl)methanol

• ChemBase ID: 268667
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1=C(NCC(O1)CO)c1ccccc1
• Canonical SMILES: OCC1CNC(=NO1)c1ccccc1
• InChI: InChI=1S/C10H12N2O2/c13-7-9-6-11-10(12-14-9)8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)
• InChIKey: CFFSRARAJZRPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyl-5,6-dihydro-4H-1,2,4-oxadiazin-6-yl)methanol
• IUPAC Traditional name: (3-phenyl-5,6-dihydro-4H-1,2,4-oxadiazin-6-yl)methanol
• Synonyms: (3-phenyl-5,6-dihydro-4H-1,2,4-oxadiazin-6-yl)methanol

Database IDs

• MDL Number: MFCD16622179
• PubChem SID: 164324577
• PubChem CID: 12223058

CALCULATED PROPERTIES

• Acid pKa: 14.545274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40350068
• LogD (pH = 7.4): 0.73774743
• Log P: 0.7442428
• Molar Refractivity: 52.3306 cm^3
• Polarizability: 20.133461 Å^3
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%