AG00HA7S

103890-78-4 | diethyl 2,6-dimethyl-4-[2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

AG00HA7S

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CAS Number	103890-78-4
Catalog Number	AG00HA7S(AGN-PC-00KCMC)
Chemical Name	diethyl 2,6-dimethyl-4-[2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC Name	diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
InChI	InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+
InChI Key	GKQPCPXONLDCMU-CCEZHUSRSA-N
MDL Number	MFCD00865936
Molecular Formula	C26H33NO6
Molecular Weight	455.5433
SMILES	C(C)(C)(C)OC(/C=C/C1=C(C=CC=C1)C1C(=C(NC(=C1C(=O)OCC)C)C)C(=O)OCC)=O
UNII	260080034N
Synonyms	Caldine, GR 43659X, GR-43659X, lacidipine, Lacimen, Lacipil, Motens, Lacidipine, 103890-78-4, Lacipil, Motens, GR-43659X, Lacidipinum [Latin], Lacidipino [Spanish], trans Lacidipine, Lacidipine (Lacipil, Motens), GR 43659X, UNII-260080034N, GR 43659 X, C26H33NO6, GX-1048, Lacimen, DSSTox_CID_26429, DSSTox_RID_81607, DSSTox_GSID_46429, 4-(o-((E)-2-Carboxyvinyl)phenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid, 4-tert-butyl diethyl ester, diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate, 260080034N, Lacidipino, Lacidipinum, Lacirex, 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-(3-(1,1-dimethylethoxy)-3-oxo-1-propenyl)phenyl)-, diethyl ester, (E)-, 3,5-Pyridinedicarboxylic acid, 4-(2-(3-(1,1-dimethylethoxy)-3-oxo-1-propenyl)phenyl)-1,4-dihydro-2,6-dimethyl-, diethyl ester, (E)-, SMR000466342, CAS-103890-78-4, SR-05000001445, Viapres, Lacidipine [USAN:BAN:INN], Lacidipine [USAN:INN:BAN], Lacipil;Motens, Lacidipine,(S), NCGC00164545-01, (E)-diethyl 4-(2-(3-tert-butoxy-3-oxoprop-1-enyl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, Motens (TN), AC1NSK8E, Lacidipine (USAN/INN), Lacipil, Motens, Lacidipine, SCHEMBL49277, SCHEMBL49278, MLS000759454, MLS001424282, AC1Q63M1, CHEMBL460291, CHEMBL1728809, DTXSID1046429, SCHEMBL13287288, CHEBI:94480, CHEBI:135737, HMS2052F03, HMS2089K22, HMS3713D20, (non-Isotopelabelled)Lacidipine-d9, BCP02933, diethyl 4-[2-(3-tert-butoxy-3-oxoprop-1-en-1-yl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, HY-B0347, Tox21_112174, s1994, SN-305, STL454986, AKOS005066844, Tox21_112174_1, ZINC100015470, BCP9000831, CCG-101153, CCG-220579, CS-2391, DB09236, HS-0086, NC00403, RTC-070880, NCGC00263529-01, AC-11008, AN-34074, BC201564, CPD000466342, CPD004727073, I788, SAM001246648, SC-17010, BCP0726000285, AB0013892, AB2000411, LS-131228, TC-070880, L0276, SW219840-1, D04657, K-0399, AB00698350-05, AB01275445-01, AB01275445_02, GX-1048,GR-43659X,SN-305, 890L784, A800840, I04-0108, J-001058, SR-05000001445-1, SR-05000001445-2, BRD-K05851096-001-01-9, 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester, diethyl (E)-4-(2-(3-(tert-butoxy)-3-oxoprop-1-en-1-yl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxidanylidene-prop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate, diethyl 2,6-dimethyl-4-[2-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate, diethyl 4-[2-[(E)-3-tert-butoxy-3-oxo-prop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, diethyl 4-{2-[(1E)-3-tert-butoxy-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate, Caldine, C26-H33-N-O6, CID5311217, CS-O-30627, A11729, C060285, (E)-4-[2-[3-(1,1-Dimethylethoxy)-3-oxo-1-propenyl]phenyl]-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid diethyl ester, diethyl 2,6-dimethyl-4-(2-((E)-2-((2-methylpropan-2-yl)oxycarbonyl)ethenyl)phenyl)-1,4-dihydropyridine-3,5-dicarboxylate,

Complexity	805
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	455.231g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	455.551g/mol
Monoisotopic Mass	455.231g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	90.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number