AG0039GJ

461432-26-8 | (2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

AG0039GJ

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CAS Number	461432-26-8
Catalog Number	AG0039GJ(AGN-PC-0RUBXO)
Chemical Name	(2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Name	(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI	InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChI Key	JVHXJTBJCFBINQ-ADAARDCZSA-N
MDL Number	MFCD13182359
Molecular Formula	C21H25ClO6
Molecular Weight	408.8726
SMILES	ClC1=C(C=C(C=C1)[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)CC1=CC=C(C=C1)OCC
UNII	1ULL0QJ8UC
Synonyms	(2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6- (hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, 2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-hydroxymethyltetrahydro-2H-pyran-3,4,5-triol, BMS 512148, BMS-512148, BMS512148, dapagliflozin, forxiga, Dapagliflozin, 461432-26-8, BMS-512148, Forxiga, Farxiga, BMS 512148, UNII-1ULL0QJ8UC, BMS512148, 1ULL0QJ8UC, (1S)-1,5-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-D-glucitol, CHEMBL429910, CHEBI:85078, Dapagliflozin [USAN:INN], (2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6- (hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, Forxiga (TN), CHEMBL3125458, (1S)-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol, D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, (1S)-, (2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol, (1S)-1,5-anhydro-1-C-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-D-glucitol, D-Glucitol, 1,5-anhydro-1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-, (1S)-, (2S,3R,4R,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol, AK161692, S1548_Selleck, C-aryl glucoside, 6, PubChem22435, Tube101, 960404-48-2, Dapagliflozin (USAN/INN), 2-(3-(4-Ethoxybenzyl)-4-chlorophenyl)-6-hydroxymethyltetrahydro-2H-pyran-3,4,5-triol, SCHEMBL157820, GLU006, GTPL4594, BDBM20880, EX-A005, JVHXJTBJCFBINQ-ADAARDCZSA-N, BCPP000265, AMX10145, AOB87300, KS-000006UW, ZINC3819138, AN-431, BDBM50448923, CD0219, MFCD13182359, s1548, AKOS005145763, API0007667, BCP9000583, BMS5121458, CCG-229917, CS-0781, DB06292, EX-7214, PB11055, RL03723, AC-24699, AJ-45726, HY-10450, SC-25116, AB1008441, AX8161909, FT-0665469, ST24046416, A25150, D08897, Q-3845, 432D268, J-500392, BRD-K58160573-001-01-3, BRD-K58160573-001-05-4, BMS-512148, 461432-26-8, 1-[3-(beta-D-Glucopyranosyl)-6-chlorobenzyl]-4-ethoxybenzene, (2S, 3R, 4R, 5S, 6R)-2-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol, (2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol;BMS-512148, (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol, (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, dapaglifozin, Dapagliflozin [USAN], Dapagliflozin propanediol, D01TNW, Dapagliflozin (INN/USAN), cc-205, Dapagliflozin/BMS-512148, BMS-512148, Dapagliflozin, CHEMBL3125316, CHEMBL3125317, CHEMBL3125318, CHEMBL3125455, CHEMBL3125456, CHEMBL3125457, dapagliflozin propanediol monohydrate, ACN-028597, CID9887712, CS-O-11248, Dapagliflozin propylene glycolate hydrate, BMS-512148-05, A5854, A10285, C529054, (2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-chlorophenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol, (2S,4R,5R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxyMethyl)tetrahydro-2H-pyran-3,4,5-triol,

Complexity	472
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	408.134g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	408.875g/mol
Monoisotopic Mass	408.134g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	99.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number