AG00DABJ

51095-86-4 | (1'S,2'S)-Nicotine-1'-oxide

AG00DABJ

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CAS Number	51095-86-4
Catalog Number	AG00DABJ(AGN-PC-0OBG1B)
Chemical Name	(1'S,2'S)-Nicotine-1'-oxide
IUPAC Name	3-[(1S,2S)-1-methyl-1-oxidopyrrolidin-1-ium-2-yl]pyridine
InChI	InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12-/m0/s1
InChI Key	RWFBQHICRCUQJJ-JQWIXIFHSA-N
MDL Number	MFCD00869528
Molecular Formula	C10H14N2O
Molecular Weight	178.2310
SMILES	[O-][N@@+]1(C)CCC[C@H]1C2=CC=CN=C2
UNII	6V35J35GP5
Synonyms	51095-86-4, Nicotine-cis-N-oxide, UNII-6V35J35GP5, (1S,2S)-syn-Nicotine N'-oxide, trans-nicotine n'-oxide, (1'S,2'S)-Nicotine 1'-Oxide, (1'S,2'S)-trans-Nicotine-1'-N-oxide, RWFBQHICRCUQJJ-JQWIXIFHSA-N, 6V35J35GP5, 3-((1S,2S)-1-Methyl-1-oxido-2-pyrrolidinyl)pyridine, 3-[(1S,2S)-1-Methyl-1-oxidopyrrolidin-2-yl]pyridine, Nicotine 1'-N-oxide, 3-[(1S,2S)-1-Methyl-1-oxido-2-pyrrolidinyl]pyridine, Pyridine, 3-((1S,2S)-1-methyl-1-oxido-2-pyrrolidinyl)-, (1's,2's)-Nicotine-N'-oxide, Nicotine-cis-N-oxide, (+)-, Nicotine N'-oxide, (1'S,2'S)-, 3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridine #, Pyridine, 3-[(1S,2S)-1-methyl-1-oxido-2-pyrrolidinyl]-, CHEBI:142660, trans-(S)-nicotine N(1')-oxide, ZINC242649151, trans-(S)-(-)-nicotine N(1')-oxide, (1S-cis)-3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridine, (1S-cis)-3-(1-Methyl-2-pyrrolidinyl)pyridine N-Oxide, UNII-9R173T257I component RWFBQHICRCUQJJ-JQWIXIFHSA-N, 3-[(1S,2S)-1-methyl-1-oxidopyrrolidin-1-ium-2-yl]pyridine, (1 inverted exclamation mark S,2 inverted exclamation mark S)-Nicotine 1 inverted exclamation mark -Oxide, (1 inverted exclamation mark S,2 inverted exclamation mark S)-trans-Nicotine 1 inverted exclamation mark -Oxide, Nicotine1'-N-oxide, Nicotine N/'-oxide, (1/'S,2/'S)-,

Complexity	186
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	178.111g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	178.235g/mol
Monoisotopic Mass	178.111g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	31A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301-H331
Packing Group	Ⅲ
Precautionary statements	P261-P264-P270-P271-P280-P301+P310+P330-P304+P340-P311-P403+P233-P405-P501
UN Code	UN 2811

Certificate of Analysis

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