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

• ChemBase ID: 798760
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: n1c(cccc1C)C1=N[C@H](CO1)C(C)(C)C
• Canonical SMILES: Cc1cccc(n1)C1=N[C@H](CO1)C(C)(C)C
• InChI: InChI=1S/C13H18N2O/c1-9-6-5-7-10(14-9)12-15-11(8-16-12)13(2,3)4/h5-7,11H,8H2,1-4H3/t11-/m1/s1
• InChIKey: NHWBZSGKOQHPDW-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylpyridine
• IUPAC Traditional name: 2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylpyridine
• Synonyms: 2-((4s)-4-(tert-butyl)-4,5-dihydro-2-oxazolyl)-6-methylpyridine

Database IDs

• CAS Number: 199277-80-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7003214
• LogD (pH = 7.4): 2.788831
• Log P: 2.790088
• Molar Refractivity: 63.2121 cm^3
• Polarizability: 24.762653 Å^3
• Polar Surface Area: 34.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%