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tert-butyl (3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate - 97%, high purity , CAS No.1416263-25-6

COA

Grade & Purity:

≥97%

Cas Number: 1416263-25-6
Molecular Weight: 226.31
EC Number: 837-021-7
PubChem CID: 51980262

In stock

Item Number

T629003

Grouped product items
SKU	Size	Availability	Price
T629003-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$132.90
T629003-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$271.90
T629003-500mg	500mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$452.90
T629003-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$678.90
T629003-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,396.90

Basic Description

Synonyms	1416263-25-6 \| SCHEMBL6634980 \| P18678 \| (3aS,7aS)-tert-butyl hexahydro-1H-pyrrolo[3,4-c]pyridine-2(3H)-carboxylate \| AKOS037644330 \| MFCD28411528 \| octahydro-pyrrolo[3,4-c]pyridine-2-carboxylicacidtert-butylester \| t-Butyl (3aS,7aS)-octahydro-1H-pyrrolo[
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrrolopyridines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrrolopyridines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Pyrrolopyridines
Alternative Parents	Pyrrolidine carboxylic acids Pyridines and derivatives Piperidines Carbamate esters Tertiary amines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Pyrrolopyridine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Piperidine - Pyridine - Pyrrolidine - Carbamic acid ester - Tertiary amine - Secondary aliphatic amine - Azacycle - Secondary amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
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 (3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate
INCHI	InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-4-5-13-6-10(9)8-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKey	CQJSNQCNXVJXDM-ZJUUUORDSA-N
Smiles	CC(C)(C)OC(=O)N1CC2CCNCC2C1
Isomeric SMILES	CC(C)(C)OC(=O)N1C[C@H]2CCNC[C@H]2C1
Alternate CAS	236406-56-7
PubChem CID	51980262
Molecular Weight	226.31

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	226.320 g/mol
XLogP3	1.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	226.168 Da
Monoisotopic Mass	226.168 Da
Topological Polar Surface Area	41.600 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	273.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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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