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Methyl 2-amino-4-p-tolylthiazole-5-carboxylate - 98%, high purity , CAS No.1133115-44-2
Basic Description
Synonyms
1133115-44-2 | Methyl 2-amino-4-p-tolylthiazole-5-carboxylate | Methyl 2-amino-4-(p-tolyl)thiazole-5-carboxylate | methyl 2-amino-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate | Methyl2-amino-4-(p-tolyl)thiazole-5-carboxylate | DTXSID70674818 | MFCD11855864 | AKOS01585
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 Toluenes 2-amino-1,3-thiazoles Methyl esters Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Toluene - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Benzenoid - Heteroaromatic compound - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Primary amine - Amine - 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-amino-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate
INCHI
InChI=1S/C12H12N2O2S/c1-7-3-5-8(6-4-7)9-10(11(15)16-2)17-12(13)14-9/h3-6H,1-2H3,(H2,13,14)
InChIKey
VGGXVJGOSLEMFU-UHFFFAOYSA-N
Smiles
CC1=CC=C(C=C1)C2=C(SC(=N2)N)C(=O)OC
Isomeric SMILES
CC1=CC=C(C=C1)C2=C(SC(=N2)N)C(=O)OC
Molecular Weight
248.3
Reaxy-Rn
35062329
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35062329&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
248.300 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
248.062 Da
Monoisotopic Mass
248.062 Da
Topological Polar Surface Area
93.500 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
280.000
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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