2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine

• ChemBase ID: 796187
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1c(cccc1C1=N[C@H](CO1)C(C)(C)C)C1=N[C@H](CO1)C(C)(C)C
• Canonical SMILES: CC([C@H]1COC(=N1)c1cccc(n1)C1=N[C@H](CO1)C(C)(C)C)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-18(2,3)14-10-23-16(21-14)12-8-7-9-13(20-12)17-22-15(11-24-17)19(4,5)6/h7-9,14-15H,10-11H2,1-6H3/t14-,15-/m1/s1
• InChIKey: UBWMXPSQXYYPJG-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine
• IUPAC Traditional name: 2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyridine
• Synonyms: 2,6-Bis((S)-4-(tert-butyl)-4,5-dihydrooxazol-2-yl)pyridine

Database IDs

• CAS Number: 118949-63-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4792814
• LogD (pH = 7.4): 4.5607157
• Log P: 4.561862
• Molar Refractivity: 93.3401 cm^3
• Polarizability: 36.56635 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%