2-[(4S)-4-(4-tert-butylphenyl)-1,3-oxazolidin-2-ylidene]-2-[(4S)-4-(4-tert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile

• ChemBase ID: 140514
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: CC(C)(C)c1ccc(cc1)[C@H]1CO/C(=C(/C#N)\C2=N[C@H](CO2)c2ccc(cc2)C(C)(C)C)/N1
• Canonical SMILES: N#C/C(=C\1/OC[C@@H](N1)c1ccc(cc1)C(C)(C)C)/C1=N[C@H](CO1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C28H33N3O2/c1-27(2,3)20-11-7-18(8-12-20)23-16-32-25(30-23)22(15-29)26-31-24(17-33-26)19-9-13-21(14-10-19)28(4,5)6/h7-14,23-24,30H,16-17H2,1-6H3/t23-,24-/m1/s1
• InChIKey: MWECWWUUZLQWRQ-DNQXCXABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S)-4-(4-tert-butylphenyl)-1,3-oxazolidin-2-ylidene]-2-[(4S)-4-(4-tert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[(4S)-4-(4-tert-butylphenyl)-1,3-oxazolidin-2-ylidene]-2-[(4S)-4-(4-tert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile
• Synonyms: Bis[(4S)-4-(4-tert-butylphenyl)-4,5-dihydro-2-oxazolyl]acetonitrile; (4S)-(+)-4-[4-(tert-butyl)phenyl]-α-[(4S)-4-[4-(tert-butyl)phenyl]-2-oxazolidinylidene]-2-oxazolineacetonitrile; 双[(4S)-4-(4-叔丁基苯基)-4,5-二氢-2-噁唑基]乙腈; (4S)-(+)-4-[4-(叔丁基)苯基]-α-[(4S)-4-[4-(叔丁基)苯基]-2-噁唑烷亚基]-2-噁唑啉乙腈

Database IDs

• CAS Number: 1217481-09-8
• MDL Number: MFCD09265173
• PubChem SID: 162234758; 24885734
• PubChem CID: 71310449

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.8383956
• LogD (pH = 7.4): 6.838739
• Log P: 6.838743
• Molar Refractivity: 140.7357 cm^3
• Polarizability: 50.62086 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 257-261 °C
• Optical Rotation: [α]22/D +349°, c = 2% in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 97%
• Empirical Formula (Hill Notation): C28H33N3O2

DETAILS

Sigma Aldrich - 682772

Packaging
250 mg in glass bottle