(S,S)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine

Catalog Number	ACM118949614-1
CAS	118949-61-4
Structure
Synonyms	(S,S)-i-Pr-pybox; 2,6-Bis((S)-4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine
IUPAC Name	(4S)-4-propan-2-yl-2-[6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole
Molecular Weight	301.38
Molecular Formula	C17H23N3O2
Canonical SMILES	CC(C)C1COC(=N1)C2=NC(=CC=C2)C3=NC(CO3)C(C)C
InChI	CSGQGLBCAHGJDR-HUUCEWRRSA-N
InChI Key	InChI=1S/C17H23N3O2/c1-10(2)14-8-21-16(19-14)12-6-5-7-13(18-12)17-20-15(9-22-17)11(3)4/h5-7,10-11,14-15H,8-9H2,1-4H3/t14-,15-/m1/s1
Boiling Point	457.1±30.0 °C(Predicted)
Melting Point	155-157 °C-lit.
Appearance	White crystalline
Complexity	419
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Exact Mass	301.17902698
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isomeric SMILES	CC(C)[C@H]1COC(=N1)C2=NC(=CC=C2)C3=N[C@H](CO3)C(C)C
Monoisotopic Mass	301.17902698
Rotatable Bond Count	4
Topological Polar Surface Area	56.1 Ų