AG0007J3

1024677-85-7 | 1-Boc-5-bromoindole-3-boronic acid pinacol ester

AG0007J3

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CAS Number	1024677-85-7
Catalog Number	AG0007J3(AGN-PC-09PZMH)
Chemical Name	1-Boc-5-bromoindole-3-boronic acid pinacol ester
IUPAC Name	tert-butyl 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
InChI	InChI=1S/C19H25BBrNO4/c1-17(2,3)24-16(23)22-11-14(13-10-12(21)8-9-15(13)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3
InChI Key	ZMQSMCBTNUUULC-UHFFFAOYSA-N
MDL Number	MFCD12407263
Molecular Formula	C19H25BBrNO4
Molecular Weight	422.1211
SMILES	O=C(N1C=C(B2OC(C)(C)C(C)(C)O2)C3=C1C=CC(Br)=C3)OC(C)(C)C
Synonyms	1024677-85-7, TERT-BUTYL 5-BROMO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDOLE-1-CARBOXYLATE, 1-Boc-5-bromoindole-3-boronic acid pinacol ester, SCHEMBL9904358, CTK4A1121, DTXSID20682322, ZMQSMCBTNUUULC-UHFFFAOYSA-N, ANW-53526, MFCD12407263, AKOS015834576, ZINC169746309, AS-43909, DA-16212, OR360714, AX8230099, TR-033846, FT-0764640, ST24025955, A-3799, 1H-Indole-1-carboxylic acid, 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester, tert-butyl 5-bromo-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-indole-1-carboxylate,

Complexity	546
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	421.106g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	422.126g/mol
Monoisotopic Mass	421.106g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	49.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

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

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