AG00ECYM

5747-48-8 | N-Des[2-(2-hydroxyethoxy)ethyl] Quetiapine

AG00ECYM

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CAS Number	5747-48-8
Catalog Number	AG00ECYM(AGN-PC-007QHR)
Chemical Name	N-Des[2-(2-hydroxyethoxy)ethyl] Quetiapine
EC Number	611-547-5
IUPAC Name	6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
InChI	InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
InChI Key	JLOAJISUHPIQOX-UHFFFAOYSA-N
MDL Number	MFCD09835366
Molecular Formula	C17H17N3S
Molecular Weight	295.4020
SMILES	C12=CC=CC=C1N=C(N3CCNCC3)C4=CC=CC=C4S2
UNII	V3H1ZVV9S6
Synonyms	11-(1-piperazinyl)dibenzo(b,f)(1,4)thiazepine, 5747-48-8, 11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine, norquetiapine, N-desalkylquetiapine, 11-(1-Piperazinyl)dibenzo[b,f][1,4]thiazepine, UNII-V3H1ZVV9S6, V3H1ZVV9S6, Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, 11-(1-PIPERAZINYL)-DIBENZO[B,F][1,4]THIAZEPINE, PubChem19936, SCHEMBL8311, DIB018, GTPL7545, CHEMBL3526391, JLOAJISUHPIQOX-UHFFFAOYSA-N, Norquetiapine, analytical standard, BDBM141313, KS-00000P1Q, ANW-74389, MFCD09835366, STL386831, ZINC16696635, AKOS015854153, MRF-0000028, AJ-69133, AK-57106, AN-14457, DS-15433, SY096658, 11-Piperazinodibenzo[b,f][1,4]thiazepine, 11piperazinyldibenzo[b,f][1,4]thiazepine, 11-piperazinyldibenzo[b,f][1,4]thiazepine, AX8216991, TL8003697, TR-031331, 11-piperazinyl-dibenzo[b,f][1,4]thiazepine, BB 0261035, CS-0045376, FT-0665928, X6361, 11-piperazinyldibenzo[b,f]-[1,4]-thiazepine, MFCD09835366 (97%), 11-piperazin-1-yldibenzo[b,f][1,4]thiazepin, 11-piperazin-1-yldibenzo[b,f][1,4]thiazepine, 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine, 6-piperazin-1-ylbenzo[b][1,5]benzothiazepine, A25082, 11-Piperazin-1-yl-dibenzo[b,f][1,4]thiazepine, 11-(piperazin-1-yl)-dibenzo[b,f][1,4]thiazepin, N-DES[2-(2-HYDROXYETHOXY)ETHYL] QUETIAPINE, I14-14811, (E)-11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine, US8653257, 11-Piperazin-1-yl-dibenzo[b,f][1,4]thiazepine, 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene, N-desalkyl Quetiapine, D0TH6L, N-Des[2- ethyl]Quetiapine, C17H17N3S, CB11315, CS-O-05884, CID11369918, CID 11369918, 11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride, 11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride, 111974-74-4,

Complexity	392
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	295.114g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	295.404g/mol
Monoisotopic Mass	295.114g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	52.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

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

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