3-(hydroxymethyl)-8a-methyl-2-phenyl-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

• ChemBase ID: 58697
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C1CC(=O)N2C(C1)(OC(C2CO)c1ccccc1)C
• Canonical SMILES: OCC1C(OC2(N1C(=O)CCC2)C)c1ccccc1
• InChI: InChI=1S/C15H19NO3/c1-15-9-5-8-13(18)16(15)12(10-17)14(19-15)11-6-3-2-4-7-11/h2-4,6-7,12,14,17H,5,8-10H2,1H3
• InChIKey: HMPLCFQDHIGQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-8a-methyl-2-phenyl-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
• IUPAC Traditional name: 3-(hydroxymethyl)-8a-methyl-2-phenyl-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
• Synonyms: 3-(Hydroxymethyl)-8a-methyl-2-phenylhexahydro-5H-[1,3]oxazolo[3,2-a]pyridin-5-one

Database IDs

• CAS Number: 116950-01-7
• MDL Number: MFCD16618432
• PubChem SID: 162063460
• PubChem CID: 3687915

CALCULATED PROPERTIES

• Acid pKa: 14.994332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3692795
• LogD (pH = 7.4): 1.3692795
• Log P: 1.3692795
• Molar Refractivity: 70.9452 cm^3
• Polarizability: 27.965965 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false