AG003E25

1185427-07-9 | 1-BOC-5-cyanoindole-3-boronic acid, pinacol ester

AG003E25

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CAS Number	1185427-07-9
Catalog Number	AG003E25(AGN-PC-0WA4EM)
Chemical Name	1-BOC-5-cyanoindole-3-boronic acid, pinacol ester
IUPAC Name	tert-butyl 5-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
InChI	InChI=1S/C20H25BN2O4/c1-18(2,3)25-17(24)23-12-15(14-10-13(11-22)8-9-16(14)23)21-26-19(4,5)20(6,7)27-21/h8-10,12H,1-7H3
InChI Key	QNZAWXNUNJJATF-UHFFFAOYSA-N
MDL Number	MFCD15143604
Molecular Formula	C20H25BN2O4
Molecular Weight	368.2345
SMILES	O=C(N1C=C(B2OC(C)(C)C(C)(C)O2)C3=C1C=CC(C#N)=C3)OC(C)(C)C
Synonyms	1185427-07-9, tert-Butyl 5-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate, 1-BOC-5-cyanoindole-3-boronic acid, pinacol ester, SCHEMBL1891286, CTK8B6493, DTXSID90682298, ANW-53536, MFCD15143604, AKOS015999323, ZINC169746295, AS-43904, OR360722, AX8230088, TX-011535, ST24025959, A-3809, 1-Boc-5-cyanoindole-3-boronic acid,pinacol ester, 1-BOC-5-CYANOINDOLE-3-BORONIC ACID PINACOL ESTER,

Complexity	632
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	368.191g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	368.24g/mol
Monoisotopic Mass	368.191g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	73.5A^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

Certificate of Analysis

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