N-Boc-2-amino-5-bromothiazole-4-carboxylic acid - ≥95% , CAS No.914347-09-4

CAS: 914347-09-4 Cat. No.: N188158 Peso molecular: 323.2

GRADE & PURITY ≥95%

Synonyms

5-Bromo-2-tert-butoxycarbonylaminothiazole-4-carboxylic acid | 5-bromo-2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-4-carboxylic acid | N-Boc-2-amino-5-bromothiazole-4-carboxylic acid, AldrichCPR | EN300-7359576 | 5-bromo-2-[(2-methylpropan-2-yl)oxycarbony

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5-Bromo-2-tert-butoxycarbonylaminothiazole-4-carboxylic acid | 5-bromo-2-[(tert-butoxycarbonyl)amino]-1, 3-thiazole-4-carboxylic acid | N-Boc-2-amino-5-bromothiazole-4-carboxylic acid, AldrichCPR | EN300-7359576 | 5-bromo-2-[(2-methylpropan-2-yl)oxycarbony

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC1=NC(=C(S1)Br)C(=O)O
• IUPAC Name: 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
• InChIKey: HESQBOBWSLEMLZ-UHFFFAOYSA-N
• INCHI: 1S/C9H11BrN2O4S/c1-9(2,3)16-8(15)12-7-11-4(6(13)14)5(10)17-7/h1-3H3,(H,13,14)(H,11,12,15)
• Isómeros SMILES: CC(C)(C)OC(=O)NC1=NC(=C(S1)Br)C(=O)O
• Peso molecular: 323.2
• Reaxy-Rn: 58065885
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=58065885&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: 2,4,5-trisubstituted thiazoles Aryl bromides Vinylogous halides Heteroaromatic compounds Carbamate esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Aryl bromide - Aryl halide - Heteroaromatic compound - Carbamic acid ester - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 323.170 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 321.962 Da
• Monoisotopic Mass: 321.962 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 321.000
• 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