AG003Q0O

31696-09-0 | 1-benzyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate

AG003Q0O

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CAS Number	31696-09-0
Catalog Number	AG003Q0O(AGN-PC-001XPH)
Chemical Name	1-benzyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate
IUPAC Name	1-O-benzyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate
InChI	InChI=1S/C17H21NO5/c1-2-22-16(20)14-8-10-18(11-9-15(14)19)17(21)23-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChI Key	YMPFJXQFTCDJOB-UHFFFAOYSA-N
MDL Number	MFCD17926218
Molecular Formula	C17H21NO5
Molecular Weight	319.3523
SMILES	O=C(N1CCC(C(OCC)=O)C(CC1)=O)OCC2=CC=CC=C2
Synonyms	31696-09-0, 1-Benzyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate, ETHYL 1-CBZ-5-OXOAZEPANE-4-CARBOXYLATE, AK-85798, N-CBZ-5-OXOAZEPANE-4-CARBOXYLIC ACID ETHYL ESTER, SCHEMBL1507334, CTK8C4845, DTXSID60562093, YMPFJXQFTCDJOB-UHFFFAOYSA-N, CS-D0561, KS-000006UC, ANW-73336, MFCD17926218, AKOS016008503, PB15330, TRA0056609, DS-18108, SY018710, AB0073268, AX8242021, TC-162081, EN300-170426, Q-1422, MFCD17926218 (95+%), 1-benzyl 4-ethyl 5-oxo-1,4-azepanedicarboxylate, 5-oxo-azepane-1,4-dicarboxylic acid 1-benzyl ester 4-ethyl ester,

Complexity	431
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	319.142g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	319.357g/mol
Monoisotopic Mass	319.142g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	72.9A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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