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Methyl 2-bromo-5-isopropylthiazole-4-carboxylate - 98%, high purity , CAS No.81569-28-0
Basic Description
Synonyms
Methyl 2-bromo-5-isopropylthiazole-4-carboxylate | 81569-28-0 | Methyl 2-bromo-5-isopropyl-1,3-thiazole-4-carboxylate | Methyl 2-bromo-5-propan-2-yl-1,3-thiazole-4-carboxylate | MFCD09265507 | methyl 2-bromo-5-(propan-2-yl)-1,3-thiazole-4-carboxylate | Methyl2-bromo-
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Thiazoles
Intermediate Tree Nodes
Not available
Direct Parent
Thiazolecarboxylic acids and derivatives
Alternative Parents
2,4,5-trisubstituted thiazoles Aryl bromides Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Aryl bromide - Aryl halide - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
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
methyl 2-bromo-5-propan-2-yl-1,3-thiazole-4-carboxylate
INCHI
InChI=1S/C8H10BrNO2S/c1-4(2)6-5(7(11)12-3)10-8(9)13-6/h4H,1-3H3
InChIKey
AQOIWGWWWPVWHM-UHFFFAOYSA-N
Smiles
CC(C)C1=C(N=C(S1)Br)C(=O)OC
Isomeric SMILES
CC(C)C1=C(N=C(S1)Br)C(=O)OC
Molecular Weight
264.1
Reaxy-Rn
5931233
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5931233&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
264.140 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
262.962 Da
Monoisotopic Mass
262.962 Da
Topological Polar Surface Area
67.400 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
201.000
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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