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1-Benzyl-1,4-diazepan-5-one - 97%, high purity , CAS No.55186-89-5

COA

Grade & Purity:

≥97%

Cas Number: 55186-89-5
Molecular Weight: 204.3
PubChem CID: 239726
PubChem SID: 488188917

In stock

Item Number

B185167

Grouped product items
SKU	Size	Availability	Price
B185167-250mg	250mg	6	$10.90
B185167-1g	1g	6	$33.90
B185167-5g	5g	6	$136.90
B185167-25g	25g	5	$626.90

Basic Description

Synonyms	1-benzyl-1,4-diazepan-5-one \| 55186-89-5 \| 1-benzyl-[1,4]diazepan-5-one \| MFCD00225259 \| NSC45105 \| Peakdale1_000767 \| Oprea1_478075 \| SCHEMBL2904306 \| HMS520C19 \| DTXSID90286376 \| DKNOPZCYIDBMNY-UHFFFAOYSA-N \| 5-Benzyl-2,5-diaza-cycloheptanone \| NSC-45105 \| AKOS001031295 \| CS-W0059
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenylmethylamines

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylmethylamines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylmethylamines
Alternative Parents	Benzylamines Aralkylamines 1,4-diazepanes Trialkylamines Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzylamine - Phenylmethylamine - 1,4-diazepane - Diazepane - Aralkylamine - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
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

Pubchem Sid	488188917
IUPAC Name	1-benzyl-1,4-diazepan-5-one
INCHI	InChI=1S/C12H16N2O/c15-12-6-8-14(9-7-13-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,13,15)
InChIKey	DKNOPZCYIDBMNY-UHFFFAOYSA-N
Smiles	C1CN(CCNC1=O)CC2=CC=CC=C2
Isomeric SMILES	C1CN(CCNC1=O)CC2=CC=CC=C2
Molecular Weight	204.3
Reaxy-Rn	159451
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=159451&ln=

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

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Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
D2308776	Certificate of Analysis	Feb 23, 2023	B185167
D2308779	Certificate of Analysis	Feb 23, 2023	B185167
D2308780	Certificate of Analysis	Feb 23, 2023	B185167
D2308793	Certificate of Analysis	Feb 23, 2023	B185167
D2308774	Certificate of Analysis	Feb 23, 2023	B185167
D2308775	Certificate of Analysis	Feb 23, 2023	B185167
D2308787	Certificate of Analysis	Feb 23, 2023	B185167
D2308798	Certificate of Analysis	Feb 23, 2023	B185167

Chemical and Physical Properties

Molecular Weight	204.270 g/mol
XLogP3	0.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	204.126 Da
Monoisotopic Mass	204.126 Da
Topological Polar Surface Area	32.299 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	212.000
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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