Methyl 2-aminobenzo[d]thiazole-5-carboxylate - ≥96% , CAS No.209459-07-4

CAS: 209459-07-4 Cat. No.: M168514 Molecular Weight: 208.24 EC Number: 894-914-4

GRADE & PURITY ≥96%

Synonyms

DTXSID40589864 | SY102727 | METHYL 2-AMINOBENZO[D]THIAZOLE-5-CARBOXYLATE | 5-Benzothiazolecarboxylicacid,2-amino-,methylester | STL377086 | EN300-7424262 | 5-Benzothiazolecarboxylic acid, 2-amino-, methyl ester | Methyl 2-aminobenzo[d]thiazole-5-carboxyla

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

DTXSID40589864 | SY102727 | METHYL 2-AMINOBENZO[D]THIAZOLE-5-CARBOXYLATE | 5-Benzothiazolecarboxylicacid, 2-amino-, methylester | STL377086 | EN300-7424262 | 5-Benzothiazolecarboxylic acid, 2-amino-, methyl ester | Methyl 2-aminobenzo[d]thiazole-5-carboxyla

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488199488
• Canonical Smiles: COC(=O)C1=CC2=C(C=C1)SC(=N2)N
• IUPAC Name: methyl 2-amino-1,3-benzothiazole-5-carboxylate
• InChIKey: VFVMLBHOCLBUOG-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O2S/c1-13-8(12)5-2-3-7-6(4-5)11-9(10)14-7/h2-4H,1H3,(H2,10,11)
• Isomeric SMILES: COC(=O)C1=CC2=C(C=C1)SC(=N2)N
• Molecular Weight: 208.24
• Reaxy-Rn: 14277332
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14277332&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Primary aromatic amines Benzenoids 2-amino-1,3-thiazoles Methyl esters Heteroaromatic compounds Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Primary aromatic amine - 1,3-thiazol-2-amine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Primary amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur 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

• Sensitivity: Light sensitive
• Molecular Weight: 208.240 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 208.031 Da
• Monoisotopic Mass: 208.031 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• 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