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3-Benzyl-3-azabicyclo[3.1.0]hexan-2-one - ≥98%, high purity , CAS No.1198604-53-3

COA

Grade & Purity:

≥98%

Cas Number: 1198604-53-3
Molecular Weight: 187.24
PubChem CID: 68080916

In stock

Item Number

B734696

Grouped product items
SKU	Size	Availability	Price
B734696-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$299.90
B734696-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$447.90
B734696-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,443.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Piperidines
    - Subclass Benzylpiperidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Piperidines
Subclass	Benzylpiperidines
Intermediate Tree Nodes	Not available
Direct Parent	N-benzylpiperidines
Alternative Parents	Piperidinones Delta lactams Pyrrolidine-2-ones N-alkylpyrrolidines Benzene and substituted derivatives Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	N-benzylpiperidine - Delta-lactam - Piperidinone - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - Lactam - Carboxamide group - Carboxylic acid derivative - Azacycle - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
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	3-benzyl-3-azabicyclo[3.1.0]hexan-2-one
INCHI	InChI=1S/C12H13NO/c14-12-11-6-10(11)8-13(12)7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKey	ZSWYHQBTOWUEBA-UHFFFAOYSA-N
Smiles	C1C2C1C(=O)N(C2)CC3=CC=CC=C3
Isomeric SMILES	C1C2C1C(=O)N(C2)CC3=CC=CC=C3
PubChem CID	68080916
Molecular Weight	187.24

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	187.240 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	187.1 Da
Monoisotopic Mass	187.1 Da
Topological Polar Surface Area	20.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	245.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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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