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tert-Butyl 4-chloro-5-methoxypyridin-3-ylcarbamate - Reagent Grade, high purity , CAS No.1045858-17-0
Basic Description
Synonyms
DTXSID10670117 | tert-Butyl(4-chloro-5-methoxypyridin-3-yl)carbamate | AKOS015850099 | FT-0708490 | 1045858-17-0 | VRB85817 | tert-Butyl 4-chloro-5-methoxypyridin-3-ylcarbamate | MFCD11052841 | tert-Butyl (4-chloro-5-methoxypyridin-3-yl)carbamate | tert-b
Specifications & Purity
Reagent grade
Legal Information
Product of Adesis
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Ethers
Intermediate Tree Nodes
Not available
Direct Parent
Alkyl aryl ethers
Alternative Parents
Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Alkyl aryl ether - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Carbamic acid ester - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
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.
Names and Identifiers
IUPAC Name
tert-butyl N-(4-chloro-5-methoxypyridin-3-yl)carbamate
INCHI
InChI=1S/C11H15ClN2O3/c1-11(2,3)17-10(15)14-7-5-13-6-8(16-4)9(7)12/h5-6H,1-4H3,(H,14,15)
InChIKey
CMPICGRRRJGMTH-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)NC1=CN=CC(=C1Cl)OC
Isomeric SMILES
CC(C)(C)OC(=O)NC1=CN=CC(=C1Cl)OC
PubChem CID
45361735
Molecular Weight
258.71
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
258.700 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
258.077 Da
Monoisotopic Mass
258.077 Da
Topological Polar Surface Area
60.500 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
268.000
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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