2-ヒドロキシ-3-メトキシベンズアミド - ≥98% , CAS No.26751-04-2

CAS: 26751-04-2 Cat. No.: H736016 分子式: C₈H₉NO₃ 分子量: 167.16 EC番号: 192-395-2 PubChem CID: 2512772

GRADE & PURITY ≥98%

Storage

2-8℃で保存する。

Shipped In

濡れた氷

Specifications

仕様と純度

≥98%

保管条件

2-8℃で保存する。

入荷

濡れた氷

純度

≥98%

名前と識別子

• カノニカル・スマイル: COC1=CC=CC(=C1O)C(=O)N
• IUPAC Name: 2-hydroxy-3-methoxybenzamide
• InChIKey: DPIPILRTESRLHA-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)10)8(9)11/h2-4,10H,1H3,(H2,9,11)
• 異性体SMILES: COC1=CC=CC(=C1O)C(=O)N
• PubChem CID: 2512772
• 分子量: 167.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylamides
• Alternative Parents: Methoxyphenols Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Primary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylamide - Methoxyphenol - Benzamide - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
• 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

化学的性質と物理的性質

• 分子量: 167.160 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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