AG000OYE

1259056-34-2 | 4-Cyano-azepane-1-carboxylic acid tert-butyl ester

AG000OYE

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CAS Number	1259056-34-2
Catalog Number	AG000OYE(AGN-PC-0WBRJ4)
Chemical Name	4-Cyano-azepane-1-carboxylic acid tert-butyl ester
IUPAC Name	tert-butyl 4-cyanoazepane-1-carboxylate
InChI	InChI=1S/C12H20N2O2/c1-12(2,3)16-11(15)14-7-4-5-10(9-13)6-8-14/h10H,4-8H2,1-3H3
InChI Key	GWIFZKJNRMQRJU-UHFFFAOYSA-N
MDL Number	MFCD18088875
Molecular Formula	C12H20N2O2
Molecular Weight	224.2994
SMILES	O=C(N1CCC(C#N)CCC1)OC(C)(C)C
Synonyms	TERT-BUTYL 4-CYANOAZEPANE-1-CARBOXYLATE, 1259056-34-2, N-BOC-4-CYANOAZEPANE, 1-Boc-azepane-4-carbonitrile, 4-CYANO-AZEPANE-1-CARBOXYLIC ACID TERT-BUTYL ESTER, 1-Boc-4-Cyanoazepane, SCHEMBL12205292, DTXSID50738149, MFCD18088875, AKOS023663335, FCH1623233, PB35991, SB20819, KS-000007L0, AK172573, AS-36873, AB0075384, AX8266718, CS-0048221, Q-2056, 1H-Azepine-1-carboxylic acid, 4-cyanohexahydro-, 1,1-dimethylethyl ester,

Complexity	298
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	224.152g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	224.304g/mol
Monoisotopic Mass	224.152g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	53.3A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number