AG005A0H

791846-40-7 | 1-Boc-4-(4-Bromo-2-cyanophenyl)piperazine

AG005A0H

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CAS Number	791846-40-7
Catalog Number	AG005A0H(AGN-PC-0BHSD6)
Chemical Name	1-Boc-4-(4-Bromo-2-cyanophenyl)piperazine
IUPAC Name	tert-butyl 4-(4-bromo-2-cyanophenyl)piperazine-1-carboxylate
InChI	InChI=1S/C16H20BrN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-5-4-13(17)10-12(14)11-18/h4-5,10H,6-9H2,1-3H3
InChI Key	LAYUEAVZGYNCJR-UHFFFAOYSA-N
MDL Number	MFCD09999215
Molecular Formula	C16H20BrN3O2
Molecular Weight	366.2529
SMILES	C(=O)(OC(C)(C)C)N1CCN(CC1)C2=C(C=C(C=C2)Br)C#N
Synonyms	791846-40-7, tert-butyl 4-(4-bromo-2-cyanophenyl)piperazine-1-carboxylate, 1-Boc-4-(4-Bromo-2-cyanophenyl)piperazine, C16H20BrN3O2, SCHEMBL355300, CTK8B6036, KS-00000ICK, DTXSID20718256, LAYUEAVZGYNCJR-UHFFFAOYSA-N, ANW-52202, MFCD09999215, ZINC59268639, AKOS015836981, AK-24613, BR-24613, DS-10654, AB0026748, AJ-113369, DB-075564, TR-025227, 4CH-009187, FT-0743005, ST24031795, W8485, S-5297, 4-(4-Bromo-2-cyano-phenyl)-piperazine-1-carboxylic acid tert-butyl ester, 4-(4-Bromo-2-cyano-phenyl)piperazine-1-carboxylic acid tert-butyl ester, 1-BOC-4- PIPERAZINE,

Complexity	446
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	365.074g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	366.259g/mol
Monoisotopic Mass	365.074g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	56.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

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