tert-butyl octahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate - ≥97% , CAS No.1147422-00-1

CAS: 1147422-00-1 Cat. No.: T172148 Molecular Weight: 226.32 EC Number: 816-970-0 PubChem CID: 49761056

GRADE & PURITY ≥97%

Synonyms

tert-Butyloctahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | AKOS005166977 | tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate | 1147422-00-1 | tert-Butyl octahydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | tert-butyl octahydropy

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

tert-Butyloctahydro-1H-pyrrolo[3, 2-c]pyridine-1-carboxylate | AKOS005166977 | tert-butyl 2, 3, 3a, 4, 5, 6, 7, 7a-octahydropyrrolo[3, 2-c]pyridine-1-carboxylate | 1147422-00-1 | tert-Butyl octahydro-1H-pyrrolo[3, 2-c]pyridine-1-carboxylate | tert-butyl octahydropy

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504770908
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770908
• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2C1CCNC2
• IUPAC Name: tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate
• InChIKey: HMLJDLIVSQQLPO-UHFFFAOYSA-N
• INCHI: 1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-5-9-8-13-6-4-10(9)14/h9-10,13H,4-8H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2C1CCNC2
• PubChem CID: 49761056
• Molecular Weight: 226.32

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

Data sources

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

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Molecular Weight: 226.320 g/mol
• XLogP3: 1.300
• 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 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 273.000
• 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