2-(2-Benzothiazolyl)-5-methoxyphenol - ≥97% , CAS No.90481-46-2

CAS: 90481-46-2 Cat. No.: B1362359 Formula: C₁₄H₁₁NO₂S Peso molecolare: 257.31 PubChem CID: 145213

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: COC1=CC(=C(C=C1)C2=NC3=CC=CC=C3S2)O
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-5-methoxyphenol
• InChIKey: KQUJPMLQKNTPCL-UHFFFAOYSA-N
• INCHI: 1S/C14H11NO2S/c1-17-9-6-7-10(12(16)8-9)14-15-11-4-2-3-5-13(11)18-14/h2-8,16H,1H3
• Isomeri SMILES: COC1=CC(=C(C=C1)C2=NC3=CC=CC=C3S2)O
• PubChem CID: 145213
• Peso molecolare: 257.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Benzothiazoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Methoxyphenol - 1,3-benzothiazole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Thiazole - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 257.310 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 257.051 Da
• Monoisotopic Mass: 257.051 Da
• Topological Polar Surface Area: 70.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 289.000
• 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