6-Benzoxazolecarboxylic acid methyl ester - ≥98% , CAS No.1305711-40-3

CAS: 1305711-40-3 Cat. No.: M181077 Peso molecular: 177.2

GRADE & PURITY ≥98%

Synonyms

FT-0760775 | MFCD14635902 | AKOS016002473 | AS-8427 | 6-Benzoxazolecarboxylic acid, methyl ester | 1305711-40-3 | SY022493 | AM803149 | Methyl 6-Benzoxazolecarboxylate | DTXSID40615834 | methyl 1,3-benzoxazole-6-carboxylate | Methyl benzo[d]oxazole-6-carb

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

FT-0760775 | MFCD14635902 | AKOS016002473 | AS-8427 | 6-Benzoxazolecarboxylic acid, methyl ester | 1305711-40-3 | SY022493 | AM803149 | Methyl 6-Benzoxazolecarboxylate | DTXSID40615834 | methyl 1, 3-benzoxazole-6-carboxylate | Methyl benzo[d]oxazole-6-carb

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504769002
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769002
• Sonrisas canónicas: COC(=O)C1=CC2=C(C=C1)N=CO2
• IUPAC Name: methyl 1,3-benzoxazole-6-carboxylate
• InChIKey: QIZBJGJDALUIEN-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO3/c1-12-9(11)6-2-3-7-8(4-6)13-5-10-7/h2-5H,1H3
• Isómeros SMILES: COC(=O)C1=CC2=C(C=C1)N=CO2
• Peso molecular: 177.2
• Reaxy-Rn: 152486
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=152486&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Benzenoids Oxazoles Methyl esters Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Benzenoid - Azole - Oxazole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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: 177.160 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 177.043 Da
• Monoisotopic Mass: 177.043 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• 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