1-Boc-1,4-diazepan-5-one - CAS 190900-21-1

Catalog:	BB014758
Product Name:	1-Boc-1,4-diazepan-5-one
CAS:	190900-21-1
Synonyms:	5-oxo-1,4-diazepane-1-carboxylic acid tert-butyl ester; tert-butyl 5-oxo-1,4-diazepane-1-carboxylate

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	tert-butyl 5-oxo-1,4-diazepane-1-carboxylate
Description:	1-Boc-1,4-diazepan-5-one (CAS# 190900-21-1) is a useful research chemical.
Molecular Weight:	214.26
Molecular Formula:	C10H18N2O3
Canonical SMILES:	CC(C)(C)OC(=O)N1CCC(=O)NCC1
InChI:	InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-8(13)11-5-7-12/h4-7H2,1-3H3,(H,11,13)
InChI Key:	GLJYPTWEXBUATJ-UHFFFAOYSA-N
Boiling Point:	373.1 °C at 760 mmHg
Density:	1.098 g/cm³
MDL:	MFCD04115319
LogP:	1.01010

Publication Number	Title	Priority Date
WO-2021127337-A1	Trpml modulators	20191219
US-2020199114-A1	Gem-disubstituted pyrrolidines, piperazines, and diazepanes, and compositions and methods of making the same	20181018
EP-3699173-A1	Gem-disubstituted pyrrolidines, piperazines, and diazepanes, and compositions and methods of making the same	20181018
AU-2018356556-A1	New alcoxyamino derivatives for treating pain and pain related conditions	20171027
WO-2019081691-A1	NOVEL ALCOXYAMINO DERIVATIVES FOR TREATING PAIN AND PAIN DISEASES ASSOCIATED WITH PAIN	20171027

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Related Functional Groups

Carbonyl Compounds

[1383427-98-2]
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Undecanoyl chloride
[959574-98-2]
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[55441-25-3]
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[1035840-45-9]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	258
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	214.13174244
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	214.13174244
Rotatable Bond Count:	2
Topological Polar Surface Area:	58.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1