AG001EX2

147489-06-3 | 1,3-Dioxane-4-acetic acid, 6-[(1E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6S)-

AG001EX2

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CAS Number	147489-06-3
Catalog Number	AG001EX2(AGN-PC-0Q0G1P)
Chemical Name	1,3-Dioxane-4-acetic acid, 6-[(1E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6S)-
IUPAC Name	tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
InChI	InChI=1S/C32H36FNO4/c1-31(2,3)38-28(35)19-24-18-23(36-32(4,5)37-24)16-17-26-29(20-12-14-22(33)15-13-20)25-8-6-7-9-27(25)34-30(26)21-10-11-21/h6-9,12-17,21,23-24H,10-11,18-19H2,1-5H3/b17-16+/t23-,24-/m1/s1
InChI Key	GTJPCLUSFUIHTP-KAAYJFPCSA-N
MDL Number	MFCD12911897
Molecular Formula	C32H36FNO4
Molecular Weight	517.6309
SMILES	O=C(OC(C)(C)C)C[C@H](OC(C)(O1)C)C[C@H]1/C=C/C2=C(C3=CC=C(F)C=C3)C4=CC=CC=C4N=C2C5CC5
Synonyms	147489-06-3, t-Butyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-isopropylidenedioxy-6-heptenoate, (3R,5S,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-2,2-Dimethyl-1,3-dioxane-6-heptenoic acid 1,1-dimethylethyl ester, 1,3-Dioxane-4-acetic acid, 6-[(1e)-2-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]-2,2-dimethyl-, 1,1-dimethylethyl esteR, (4R,6S)-, (4R,6S)-6-[(1E)-2-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid tert-butyl ester, AK-50693, Pitavastatin Impurity 5, SCHEMBL31563, C32H36FNO4, MFCD12911897, ZINC49588275, AKOS015896430, AN-6867, AS-19279, SC-65565, AJ-111328, AX8216646, ST24025764, X6293, 489D063, I06-2016, J-008358, (4R,6S)-6-[(1E)-2-[2-Cyclopropyl-4-(4-fluorophenyl, tert-Butyl 2-((4R,6S)-6-((E)-2-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate, tert-butyl 2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]vinyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate, GTJPCLUSFUIHTP-KAAYJFPCSA-N, ACN-048326, CID11060359, CID 11060359, (4R,6S)-6-[(1E)-2-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid tert-butyl ester, 99% - 1G 1g, t-Butyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-isopropylidenedioxy-6- heptenoate?,

Complexity	841
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Exact Mass	517.263g/mol
Formal Charge	0
Heavy Atom Count	38
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	517.641g/mol
Monoisotopic Mass	517.263g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	57.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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