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

• ChemBase ID: 148184
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: CC(C)(C1=N[C@@H](CO1)Cc1ccccc1)C1=N[C@@H](CO1)Cc1ccccc1
• Canonical SMILES: CC(C1=N[C@@H](CO1)Cc1ccccc1)(C1=N[C@@H](CO1)Cc1ccccc1)C
• InChI: InChI=1S/C23H26N2O2/c1-23(2,21-24-19(15-26-21)13-17-9-5-3-6-10-17)22-25-20(16-27-22)14-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: GAKCKAKYRQUVRK-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-benzyl-2-{2-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl}-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4R)-4-benzyl-2-{2-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl}-4,5-dihydro-1,3-oxazole
• Synonyms: (R,R)-(+)-2,2′-Isopropylidenebis(4-benzyl-2-oxazoline); [R(R*,R*)]-(+)-2,2′-Isopropylidenebis(4-benzyl-2-oxazoline); (+)-2,2′-Isopropylidenebis[(4R)-4-benzyl-2-oxazoline]; (R,R)-(+)-2,2′-异亚丙基双(4-苄基-2-噁唑啉); [R(R*,R*)]-(+)-2,2′-异亚丙基双(4-苄基-2-噁唑啉); (+)-2,2′-异亚丙基双[(4R)-4-苄基-2-噁唑啉]

Database IDs

• CAS Number: 141362-77-8
• MDL Number: MFCD01863573
• PubChem SID: 24872965; 162242361
• PubChem CID: 10981320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.265796
• LogD (pH = 7.4): 5.268926
• Log P: 5.268966
• Molar Refractivity: 106.1845 cm^3
• Polarizability: 41.572098 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54-60 °C(lit.)
• Optical Rotation: [α]22/D +65°, c = 1 in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C23H26N2O2

DETAILS

Sigma Aldrich - 495301

Packaging
1 g in glass bottle
250 mg in glass bottle