AG002RLL

260779-88-2 | Benzamide, 4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxy-, hydrate (1:1), rel-

AG002RLL

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CAS Number	260779-88-2
Catalog Number	AG002RLL(AGN-PC-0R203Q)
Chemical Name	Benzamide, 4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxy-, hydrate (1:1), rel-
IUPAC Name	4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
InChI	InChI=1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2/t20-,22+;/m1./s1
InChI Key	QBYYXIDJOFZORM-LBPAWUGGSA-N
MDL Number	MFCD00869327
Molecular Formula	C23H31ClFN3O5
Molecular Weight	483.9607
SMILES	O=C(N[C@@H]1[C@H](OC)CN(CCCOC2=CC=C(F)C=C2)CC1)C3=CC(Cl)=C(N)C=C3OC.[H]O[H]
Synonyms	Cisapride monohydrate, 260779-88-2, Cisapride hydrate, Risamol, CPD000449272, SMR000449272, Cisapride monohydrate [Orange Book], AC1OCEJB, MLS000758247, MLS001423985, SCHEMBL467064, CHEMBL1546244, CTK8E8558, HMS2051G13, (R,S)-CISAPRIDE MONOHYDRATE, AKOS030612393, CCG-100794, NC00044, Benzamide, 4-amino-5-chloro-N-((3R,4S)-1-(3-(4-fluorophenoxy)propyl)-3-methoxy-4-piperidinyl)-2-methoxy-, hydrate (1:1), rel-, Benzamide, 4-amino-5-chloro-N-(1-(3-(4-fluorophenoxy)propyl)-3-methoxy-4-piperidinyl)-2-methoxy-, cis monohydrate, SAM001246975, RT-012057, UNII-VZV0A4I38W component QBYYXIDJOFZORM-LBPAWUGGSA-N, 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide hydrate, cisapride, Propulsid, Acenalin, Prepulsid, Propulsin, Arcasin, Alimix, UNII-VZV0A4I38W, VZV0A4I38W, CID6917697, CS-O-15504, 2794H, R-51619,

Complexity	581
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	483.194g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	483.965g/mol
Monoisotopic Mass	483.194g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	87A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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