(4S)-4-(propan-2-yl)-2-{2-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl}-4,5-dihydro-1,3-oxazole

• ChemBase ID: 140307
• Molecular Formular: C15H26N2O2
• Molecular Mass: 266.37914
• Monoisotopic Mass: 266.19942808
• SMILES: CC(C)[C@H]1COC(=N1)C(C)(C)C1=N[C@H](CO1)C(C)C
• Canonical SMILES: CC([C@H]1COC(=N1)C(C1=N[C@H](CO1)C(C)C)(C)C)C
• InChI: InChI=1S/C15H26N2O2/c1-9(2)11-7-18-13(16-11)15(5,6)14-17-12(8-19-14)10(3)4/h9-12H,7-8H2,1-6H3/t11-,12-/m1/s1
• InChIKey: XFZUPCITFHSROM-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(propan-2-yl)-2-{2-[(4S)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl}-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4S)-4-isopropyl-2-{2-[(4S)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl}-4,5-dihydro-1,3-oxazole
• Synonyms: S-4,5-Dihydro-2-(2-((S)-4,5-dihydro-4-isopropyloxazol-2-yl)propan-2-yl)-4-isopropyloxazole; 2,2-Bis((4S)-(-)-4-isopropyloxazoline)propane; S-4,5-二氢-2-(2-((S)-4,5-二氢-4-异丙基噁唑-2-基)丙-2-基)-4-异丙基噁唑; 2,2-双((4S)-(-)-4-异丙基噁唑啉)丙烷

Database IDs

• CAS Number: 131833-92-6
• MDL Number: MFCD08458310
• PubChem SID: 162234551; 24885545
• PubChem CID: 11821563

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.7256114
• LogD (pH = 7.4): 3.731232
• Log P: 3.731304
• Molar Refractivity: 74.9377 cm^3
• Polarizability: 29.738052 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Density: 0.9864 g/mL at 25 °C
• Refractive Index: n20/D 1.4665
• Optical Rotation: [α]/D -121 to -113°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C15H26N2O2

DETAILS

Sigma Aldrich - 680192

Application
Bisoxazoline ligand - chiral catalyst for asymetric synthesis.1
Packaging
500 mg in glass bottle