AG00DL6M

488787-59-3 | (S)-4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile

AG00DL6M

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CAS Number	488787-59-3
Catalog Number	AG00DL6M(AGN-PC-0S0YW4)
Chemical Name	(S)-4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile
IUPAC Name	4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
InChI	InChI=1S/C20H23FN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-9,12,24-25H,3,10-11,14H2,1-2H3/t20-/m0/s1
InChI Key	GNULRNVWXYXBQY-FQEVSTJZSA-N
MDL Number	MFCD16661208
Molecular Formula	C20H23FN2O2
Molecular Weight	342.4072
SMILES	FC1C=CC(=CC=1)[C@@](CCCN(C)C)(C1=CC=C(C#N)C=C1CO)O
UNII	F848JLN2QI
Synonyms	488787-59-3, (S)-4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile, (S)-Citadiol, Citadiol, (S)-, UNII-F848JLN2QI, F848JLN2QI, 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile, AK-88584, (-)-4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile, Benzonitrile, 4-((1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)-, C20H23FN2O2, (-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile, Benzonitrile, 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-, AC1OMMRU, SCHEMBL907571, CTK1D5485, KS-00000PUB, DTXSID80197624, GNULRNVWXYXBQY-FQEVSTJZSA-N, ZINC5046721, ANW-45751, MFCD16661208, AKOS015998934, (S)-4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-1-butyl)-3-(hydroxymethyl)benzonitrile, AJ-53038, DS-18489, AX8227438, DB-070955, TC-134496, FT-0773664, ST24020836, W6491, UNII-2FZ7LD4B44 component GNULRNVWXYXBQY-FQEVSTJZSA-N, 4-[(S)-1-Hydroxy-1-(4-fluorophenyl)-4-(dimethylamino)butyl]-3-(hydroxymethyl)benzonitrile, (s)-(-)-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-1-butyl]-3-(hydroxymethyl)-benzonitrile, (S)-(-)-4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-1-butyl]-3-(hydroxymethyl)benzonitrile, CID7472057, AR-011/42531550,

Complexity	456
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	342.174g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	342.414g/mol
Monoisotopic Mass	342.174g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	67.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

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