4-Methoxybenzothiazole - ≥95% , CAS No.3048-46-2

CAS: 3048-46-2 Cat. No.: M588648 Formule: C₈H₇NOS Poids moléculaire: 165.21

GRADE & PURITY ≥95%

Synonyms

SCHEMBL926186 | EN300-255937 | 4-Methoxybenzothiazole | 4-methoxy-benzothiazole | XQPAPBLJJLIQGV-UHFFFAOYSA-N | MFCD16877170 | DTXSID20505027 | 4-methoxy-1,3-benzothiazole | 4-Methoxybenzo[d]thiazole | Benzothiazole, 4-methoxy- | FT-0647054 | AKOS01600762

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

SCHEMBL926186 | EN300-255937 | 4-Methoxybenzothiazole | 4-methoxy-benzothiazole | XQPAPBLJJLIQGV-UHFFFAOYSA-N | MFCD16877170 | DTXSID20505027 | 4-methoxy-1,3-benzothiazole | 4-Methoxybenzo[d]thiazole | Benzothiazole, 4-methoxy- | FT-0647054 | AKOS01600762

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 508809681
• Sourires canoniques: COC1=C2C(=CC=C1)SC=N2
• IUPAC Name: 4-methoxy-1,3-benzothiazole
• InChIKey: XQPAPBLJJLIQGV-UHFFFAOYSA-N
• INCHI: 1S/C8H7NOS/c1-10-6-3-2-4-7-8(6)9-5-11-7/h2-5H,1H3
• Isomères SMILES: COC1=C2C(=CC=C1)SC=N2
• Poids moléculaire: 165.21
• Reaxy-Rn: 129042
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=129042&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Anisoles Alkyl aryl ethers Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 165.210 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.025 Da
• Monoisotopic Mass: 165.025 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 142.000
• 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