AG00APJG

18158-16-2 | 5-Oxo-[1,4]diazepane-1-carboxylic acid benzyl ester

AG00APJG

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CAS Number	18158-16-2
Catalog Number	AG00APJG(AGN-PC-0KKNTJ)
Chemical Name	5-Oxo-[1,4]diazepane-1-carboxylic acid benzyl ester
IUPAC Name	benzyl 5-oxo-1,4-diazepane-1-carboxylate
InChI	InChI=1S/C13H16N2O3/c16-12-6-8-15(9-7-14-12)13(17)18-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,16)
InChI Key	FWIFVWFHEUKZII-UHFFFAOYSA-N
MDL Number	MFCD03426387
Molecular Formula	C13H16N2O3
Molecular Weight	248.2777
SMILES	O=C1NCCN(C(OCC2=CC=CC=C2)=O)CC1
Synonyms	1-cbz-[1,4]diazepan-5-one, 18158-16-2, benzyl 5-oxo-1,4-diazepane-1-carboxylate, 5-Oxo-[1,4]diazepane-1-carboxylic acid benzyl ester, 5-Oxo-[1,4]diazepane-1-carboxylic acid benzylester, PubChem13917, AC1MC29L, 5-Oxo-[1,4]diazepane-1-carboxylicacidbenzylester, SCHEMBL1570844, CTK4D7922, DTXSID30375076, FWIFVWFHEUKZII-UHFFFAOYSA-N, ACT05018, KS-000019TL, ZINC2580938, ANW-47890, MFCD03426387, SBB056255, AKOS009110988, SB11682, AJ-42937, AS-37378, BR-45312, AB0005516, ST2415275, TC-136635, CS-0038568, FT-0630152, W3942, A13368, S-5487, 156O974, phenylmethyl 5-oxo-1,4-diazaperhydroepinecarboxylate, S14-2456, Not Available, 1-CBZ-[1,4]Diazepan-5one, C13H16N2O3, ZINC02580938, CID2760254, 784156-97-4,

Complexity	301
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	248.116g/mol
Formal Charge	0
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	248.282g/mol
Monoisotopic Mass	248.116g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	58.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H335-H319
Packing Group
Precautionary statements	P261-P342+P311-P305+P351+P338
UN Code

Certificate of Analysis

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