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tert-butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate - 97%, high purity , CAS No.467454-33-7

COA

Grade & Purity:

≥97%

Cas Number: 467454-33-7
Molecular Weight: 183.25
EC Number: 886-533-7
MDL number: MFCD23131242
PubChem CID: 11252376

In stock

Item Number

T633930

Grouped product items
SKU	Size	Availability	Price
T633930-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$484.90
T633930-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,941.90
T633930-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,881.90

Basic Description

Synonyms	AS-79249 \| 2-Boc-2-azabicyclo[2.1.1]hexane \| N10718 \| tert-butyl (1s,4s)-2-azabicyclo[2.1.1]hexane-2-carboxylate \| tert-Butyl2-azabicyclo[2.1.1]hexane-2-carboxylate \| SY269397 \| SCHEMBL19583627 \| EN300-98376 \| EN300-37375126 \| MFCD23131242 \| PB42864 \| ter
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrrolidines
    - Subclass Pyrrolidine carboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrrolidines
Subclass	Pyrrolidine carboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyrrolidine carboxylic acids
Alternative Parents	Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Pyrrolidine carboxylic acid - Carbamic acid ester - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
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	tert-butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
INCHI	InChI=1S/C10H17NO2/c1-10(2,3)13-9(12)11-6-7-4-8(11)5-7/h7-8H,4-6H2,1-3H3
InChIKey	XPVHUBNFWUIHDH-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)N1CC2CC1C2
Isomeric SMILES	CC(C)(C)OC(=O)N1CC2CC1C2
Alternate CAS	467454-33-7
PubChem CID	11252376
Molecular Weight	183.25

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	183.250 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	183.126 Da
Monoisotopic Mass	183.126 Da
Topological Polar Surface Area	29.500 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	226.000
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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