tert-Butyl pyridin-3-ylcarbamate - ≥98% , CAS No.56700-70-0

CAS: 56700-70-0 Cat. No.: T193983 Molecular Weight: 194.23 EC Number: 627-758-0 PubChem CID: 10932321

GRADE & PURITY ≥98%

Synonyms

(pyridin-3-yl)-carbamic acid tert-butyl ester | 3-Boc-aMinopyridine | PYRIDIN-3-YL-CARBAMIC ACID TERT-BUTYL ESTER | 4-trifluoromethyl-alpha-toluenesulfonyl chloride | tert-Butyl pyridin-3-ylcarbamate;3-tert-Butoxycarbonylaminopyridine | 3-(tert-butoxycarb

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

(pyridin-3-yl)-carbamic acid tert-butyl ester | 3-Boc-aMinopyridine | PYRIDIN-3-YL-CARBAMIC ACID TERT-BUTYL ESTER | 4-trifluoromethyl-alpha-toluenesulfonyl chloride | tert-Butyl pyridin-3-ylcarbamate;3-tert-Butoxycarbonylaminopyridine | 3-(tert-butoxycarb

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765752
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765752
• Canonical Smiles: CC(C)(C)OC(=O)NC1=CN=CC=C1
• IUPAC Name: tert-butyl N-pyridin-3-ylcarbamate
• InChIKey: WKHGDPZRLXDVMJ-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O2/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8/h4-7H,1-3H3,(H,12,13)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1=CN=CC=C1
• WGK Germany: 3
• PubChem CID: 10932321
• Molecular Weight: 194.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Carbamic acid ester - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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: Light sensitive
• Melt Point(°C): 116-120℃
• Molecular Weight: 194.230 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 194.106 Da
• Monoisotopic Mass: 194.106 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 199.000
• 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