7-Methyl-1,4-diazepan-5-one - CAS 90673-37-3

Catalog:	BB039924
Product Name:	7-Methyl-1,4-diazepan-5-one
CAS:	90673-37-3
Synonyms:	7-methyl-1,4-diazepan-5-one; 7-methyl-1,4-diazepan-5-one

Technical Data

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Computed Properties

IUPAC Name:	7-methyl-1,4-diazepan-5-one
Description:	7-Methyl-1,4-diazepan-5-one (CAS# 90673-37-3) is a useful research chemical.
Molecular Weight:	128.17
Molecular Formula:	C6H12N2O
Canonical SMILES:	CC1CC(=O)NCCN1
InChI:	InChI=1S/C6H12N2O/c1-5-4-6(9)8-3-2-7-5/h5,7H,2-4H2,1H3,(H,8,9)
InChI Key:	BJPCEVKBOAXMAH-UHFFFAOYSA-N
LogP:	0.08910

Publication Number	Title	Priority Date
EP-3177616-A1	Novel routes of synthesis for the preparation of suvorexant	20140804
US-10030010-B2	Route of synthesis for the preparation of suvorexant	20140804
US-2017217947-A1	Novel Route of Synthesis for the Preparation of Suvorexant	20140804
WO-2016020404-A1	Process for the resolution of (r,s)-diazepane and diazepanone derivatives	20140804
WO-2016020405-A1	Novel routes of synthesis for the preparation of suvorexant	20140804

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Carbonyl Compounds

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	114
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.094963011
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	128.094963011
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.1
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.7