tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

• ChemBase ID: 148326
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: CC(C)(C)OC(=O)N1CC(=O)OC(C1c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CN(C(=O)OC(C)(C)C)C(C(O1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15/h4-13,18-19H,14H2,1-3H3
• InChIKey: MRUKRSQUUNYOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate
• Synonyms: tert-Butyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate; N-叔丁氧羰基-2,3-二苯基吗啉-6-酮

Database IDs

• CAS Number: 302911-78-0
• MDL Number: MFCD00074954
• PubChem SID: 162242502; 24860001
• PubChem CID: 4533742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1111474
• LogD (pH = 7.4): 4.1111474
• Log P: 4.1111474
• Molar Refractivity: 97.1388 cm^3
• Polarizability: 38.424725 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193 °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%
• Empirical Formula (Hill Notation): C21H23NO4

DETAILS

Sigma Aldrich - 331821

Packaging
1 g in glass bottle