tert-Butyl (6-chloro-4-iodopyridin-3-yl)carbamate - ≥98% , CAS No.400777-00-6

CAS: 400777-00-6 Cat. No.: T589006 Molecular Weight: 354.57 EC Number: 894-561-6 PubChem CID: 53415320

GRADE & PURITY ≥98%

Synonyms

AKOS016005339 | SB83680 | (6-Chloro-4-iodo-3-pyridinyl)-carbamic acid 1,1-dimethylethyl ester | N-Boc-6-chloro-4-iodopyridin-3-amine | 1,1-dimethylethyl (6-chloro-4-iodo-3-pyridinyl)carbamate | TERT-BUTYL N-(6-CHLORO-4-IODOPYRIDIN-3-YL)CARBAMATE | (6-chlo

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS016005339 | SB83680 | (6-Chloro-4-iodo-3-pyridinyl)-carbamic acid 1, 1-dimethylethyl ester | N-Boc-6-chloro-4-iodopyridin-3-amine | 1, 1-dimethylethyl (6-chloro-4-iodo-3-pyridinyl)carbamate | TERT-BUTYL N-(6-CHLORO-4-IODOPYRIDIN-3-YL)CARBAMATE | (6-chlo

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1=CN=C(C=C1I)Cl
• IUPAC Name: tert-butyl N-(6-chloro-4-iodopyridin-3-yl)carbamate
• InChIKey: YCBOUHLCYYKTFG-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClIN2O2/c1-10(2,3)16-9(15)14-7-5-13-8(11)4-6(7)12/h4-5H,1-3H3,(H,14,15)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1=CN=C(C=C1I)Cl
• Alternate CAS: 400777-00-6
• PubChem CID: 53415320
• Molecular Weight: 354.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: 2-halopyridines Aryl iodides Aryl chlorides Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Aryl iodide - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organochloride - Organohalogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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

• Molecular Weight: 354.570 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 353.963 Da
• Monoisotopic Mass: 353.963 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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