benzyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

• ChemBase ID: 147490
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1ccc(cc1)COC(=O)N1CC(=O)OC(C1c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1OC(c2ccccc2)C(N(C1)C(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H21NO4/c26-21-16-25(24(27)28-17-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)23(29-21)20-14-8-3-9-15-20/h1-15,22-23H,16-17H2
• InChIKey: HECRUWTZAMPQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate
• IUPAC Traditional name: benzyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate
• Synonyms: Benzyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate; (2R,3S)-Benzyl 6-oxo-2,3-diphenylMorpholine-4-carboxylate; 6-氧代-2,3-二苯基-4-吗啉羧酸苄酯

Database IDs

• CAS Number: 100516-54-9; 335159-14-3
• MDL Number: MFCD00074957
• PubChem SID: 162241678
• PubChem CID: 3902786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.781661
• LogD (pH = 7.4): 4.781661
• Log P: 4.781661
• Molar Refractivity: 107.9458 cm^3
• Polarizability: 42.489883 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-201 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; 97%