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1-Methyl-1,4-diazepan-5-one - 97%, high purity , CAS No.5441-40-7

COA

Grade & Purity:

≥97%

Cas Number: 5441-40-7
Molecular Weight: 128.17
PubChem CID: 228402

In stock

Item Number

M193856

Grouped product items
SKU	Size	Availability	Price
M193856-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$28.90
M193856-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$70.90
M193856-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$235.90

Basic Description

Synonyms	1-methyl-1,4-diazepan-5-one \| 5441-40-7 \| N-Methyl-5-homopiperazinone \| 1-Methyl-5-homopiperazinone \| 1-Methyl-[1,4]diazepan-5-one \| MFCD09027949 \| 5H-1,4-Diazepin-5-one, hexahydro-1-methyl- \| 2,5-Diaza-5-methylcycloheptanone \| NSC21318 \| 3-Acetyl-7-hydroxycoumarin \| SCHEMBL
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazepanes
    - Subclass 1,4-diazepanes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazepanes
Subclass	1,4-diazepanes
Intermediate Tree Nodes	Not available
Direct Parent	1,4-diazepanes
Alternative Parents	Trialkylamines Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	1,4-diazepane - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1,4-diazepanes. These are diazepanes having the two nitrogen atoms at position 1 and 4 of the diazepane ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	1-methyl-1,4-diazepan-5-one
INCHI	InChI=1S/C6H12N2O/c1-8-4-2-6(9)7-3-5-8/h2-5H2,1H3,(H,7,9)
InChIKey	FZYSZYWKHFCLSF-UHFFFAOYSA-N
Smiles	CN1CCC(=O)NCC1
Isomeric SMILES	CN1CCC(=O)NCC1
Molecular Weight	128.17
Reaxy-Rn	110844
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=110844&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	128.169 g/mol
XLogP3	-0.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	128.095 Da
Monoisotopic Mass	128.095 Da
Topological Polar Surface Area	32.299 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	114.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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