N-(5-Chloro-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide - ≥98% , CAS No.137-52-0

CAS: 137-52-0 Cat. No.: N181361 Molecular Weight: 327.8 EC Number: 205-300-7

GRADE & PURITY ≥98%

Synonyms

SCHEMBL1025899 | Azotol KHA | AKOS015919999 | Naphtazol EL | n-(5-chloro-2-methoxyphenyl)-3-hydroxy-2-naphthamide | n-(5-chloro-2-methoxyphenyl)-3-hydroxy-2-naphthalenecarboxylic amide | NAPHTHOLAS-CA | n-(5-chloro-2-methoxyphenyl)-3-hydroxy-2-naphthalene

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1025899 | Azotol KHA | AKOS015919999 | Naphtazol EL | n-(5-chloro-2-methoxyphenyl)-3-hydroxy-2-naphthamide | n-(5-chloro-2-methoxyphenyl)-3-hydroxy-2-naphthalenecarboxylic amide | NAPHTHOLAS-CA | n-(5-chloro-2-methoxyphenyl)-3-hydroxy-2-naphthalene

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)Cl)NC(=O)C2=CC3=CC=CC=C3C=C2O
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
• InChIKey: WWXPGBMLOCYWLD-UHFFFAOYSA-N
• INCHI: 1S/C18H14ClNO3/c1-23-17-7-6-13(19)10-15(17)20-18(22)14-8-11-4-2-3-5-12(11)9-16(14)21/h2-10,21H,1H3,(H,20,22)
• Isomeric SMILES: COC1=C(C=C(C=C1)Cl)NC(=O)C2=CC3=CC=CC=C3C=C2O
• Molecular Weight: 327.8
• Reaxy-Rn: 1825839
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1825839&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives
        • Level5 Naphthalenecarboxamides
          • Level6 Naphthalene-2-carboxanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Naphthalenecarboxamides
• Direct Parent: Naphthalene-2-carboxanilides
• Alternative Parents: Aromatic anilides Naphthols and derivatives Salicylic acid and derivatives Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Chlorobenzenes Aryl chlorides Vinylogous acids Secondary carboxylic acid amides Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene-2-carboxanilide - Aromatic anilide - 2-naphthol - Salicylic acid or derivatives - Methoxyaniline - Phenol ether - Phenoxy compound - Methoxybenzene - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Halobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalene-2-carboxanilides. These are naphthalene-2-carboxamides, where the carboxamide group is substituted with an aniline.
• 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

• Molecular Weight: 327.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 327.066 Da
• Monoisotopic Mass: 327.066 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 419.000
• 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

References

1. Qiong Jiang, Juanjuan Feng, Min Sun.  (2021)  Carbon fibers modified with carbon nanoparticles by a facile and fast flame preparation for in-tube solid-phase microextraction.  Arabian Journal of Chemistry,      [PMID:] [10.1016/j.arabjc.2021.103537]

2. Ziqi Liu, Xuan Tang, Feng Feng, Jing Xu, Can Wu, Guoru Dai, Wanqing Yue, Wenying Zhong, Keming Xu.  (2021)  Molecular design of peptide amphiphiles for controlled self-assembly and drug release.  Journal of Materials Chemistry B,  9  (15): (3326-3334).  [PMID:33881438] [10.1039/D1TB00173F]