(2-methyl-3-phenyl-1,2-oxazolidin-5-yl)methanol

• ChemBase ID: 40985
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: N1(OC(CC1c1ccccc1)CO)C
• Canonical SMILES: OCC1CC(N(O1)C)c1ccccc1
• InChI: InChI=1S/C11H15NO2/c1-12-11(7-10(8-13)14-12)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3
• InChIKey: GXPUVYUVPAHTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-3-phenyl-1,2-oxazolidin-5-yl)methanol
• IUPAC Traditional name: (2-methyl-3-phenyl-1,2-oxazolidin-5-yl)methanol
• Synonyms: (2-Methyl-3-phenyltetrahydro-5-isoxazolyl)methanol

Database IDs

• CAS Number: 19345-02-9
• MDL Number: MFCD00171848
• PubChem SID: 162045748
• PubChem CID: 2763741

CALCULATED PROPERTIES

• Acid pKa: 14.606777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8455276
• LogD (pH = 7.4): 0.8455739
• Log P: 0.84557456
• Molar Refractivity: 54.082 cm^3
• Polarizability: 21.639643 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 84 °C; 78-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%