AG01CBDV

99614-14-9 | N-Demethyl Ondansetron

AG01CBDV

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CAS Number	99614-14-9
Catalog Number	AG01CBDV(AGN-PC-0NCC49)
Chemical Name	N-Demethyl Ondansetron
IUPAC Name	3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one
InChI	InChI=1S/C17H17N3O/c1-11-18-8-9-20(11)10-12-6-7-15-16(17(12)21)13-4-2-3-5-14(13)19-15/h2-5,8-9,12,19H,6-7,10H2,1H3
InChI Key	NTOYQHBABVCYMC-UHFFFAOYSA-N
MDL Number	MFCD09033217
Molecular Formula	C17H17N3O
Molecular Weight	279.3364
SMILES	Cc1nccn1CC2CCc3[nH]c4ccccc4c3C2=O
Synonyms	99614-14-9, N-Demethyl Ondansetron, 3-[(2-methylimidazol-1-yl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one, 1,2,3,9-Tetrahydro-3-[(2-methyl-1H-imidazole-1)methyl]-4H-carbazol-4-one, 1,2,3,9-TETRAHYDRO-3-[(2-METHYL-1H-IMIDAZOLE-1-YL)METHYL]-4H-CARBAZOL-4-ONE, N-Desmethylondansetron, 1,2,3,9-Tetrahydro-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one, Ondansetron impurity H, N-Demethylondansetron, N-Desmethyl-ondansetron, Ondansetron hydrochloride dihydrate impurity H [EP], SCHEMBL3994101, CTK8G1724, NTOYQHBABVCYMC-UHFFFAOYSA-N, AKOS015967235, (3RS)-3-((2-Methyl-1H-imidazol-1-yl)methyl)-1,2,3,9-tetrahydro-4H-carbazol-4-one, 4H-Carbazol-4-one, 1,2,3,9-tetrahydro-3-((2-methyl-1H-imidazol-1-yl)methyl)-, AN-34533, K787, FT-0665730, 614T149, A846053, 3-((2-methyl-1H-imidazol-1-yl)methyl)-2,3-dihydro-1H-carbazol-4(9H)-one, 3-[(2-methyl-1-imidazolyl)methyl]-1,2,3,9-tetrahydrocarbazol-4-one, (3RS)-3-[(2-Methyl-1H-imidazol-1-yl)methyl]-1,2,3,9-tetrahydro-4H-carbazol-4-one (N-Demethylondansetron), DESMETHYLONDANSETRON, UNII-31S56S12GI, C17H17N3O, 31S56S12GI, CS-T-15174, CID10891224,

Complexity	413
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	279.137g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	279.343g/mol
Monoisotopic Mass	279.137g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	50.7A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code	\N

Certificate of Analysis

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