3-Amino-2-azepanone - CAS 671-42-1

Catalog:	BB033198
Product Name:	3-Amino-2-azepanone
CAS:	671-42-1
Synonyms:	3-amino-2-azepanone; 3-aminoazepan-2-one

Technical Data

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Computed Properties

IUPAC Name:	3-aminoazepan-2-one
Description:	3-Amino-2-azepanone (CAS# 671-42-1) is used in preparation of Triazolgoquinazolinamino Azepanones and Diazepanones as well as Triazoloquinazolinyl Amino Acid Amides as AHR inhibitors.
Molecular Weight:	128.17
Molecular Formula:	C6H12N2O
Canonical SMILES:	C1CCNC(=O)C(C1)N
InChI:	InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)
InChI Key:	BOWUOGIPSRVRSJ-UHFFFAOYSA-N
Boiling Point:	168-172 °C
Density:	1.031 g/cm³
LogP:	0.64290

Publication Number	Title	Priority Date
CN-112321821-A	Recyclable polyester polyamide and preparation method thereof	20201029
WO-2021201089-A1	Hollow microballoons	20200331
CN-111116472-A	Seven-membered cyclic lysine derivative monomer and preparation method thereof, and antibacterial poly (epsilon-lysine) derivative and preparation method thereof	20200106
JP-2021098340-A	Skin material, its manufacturing method, and interior material	20191223
CN-112824890-A	Analysis method for simultaneously detecting caprolactam, lysine and alpha-dimethylamino caprolactam in biomass reaction liquid	20191120

PMID	Publication Date	Title	Journal
19146406	20090210	The novel structure of a pyridoxal 5'-phosphate-dependent fold-type I racemase, alpha-amino-epsilon-caprolactam racemase from Achromobacter obae	Biochemistry
15913357	20050601	Dynamic kinetic resolution of amino acid amide catalyzed by D-aminopeptidase and alpha-amino-epsilon-caprolactam racemase	Journal of the American Chemical Society
14661758	20031205	Chiral liquid chromatography-mass spectrometry for high-throughput screening of enzymatic racemase activity	Journal of chromatography. A
11507760	20010101	Proton mobility and main fragmentation pathways of protonated lysylglycine	Rapid communications in mass spectrometry : RCM

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GHS Hazard Statement:	H302+H332 (92.68%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, 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:	55.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.5