Methyl 4-formamido-3-methoxybenzoate - ≥98% , CAS No.700834-18-0

CAS: 700834-18-0 Cat. No.: M1071663 Formule: C₁₀H₁₁NO₄ Poids moléculaire: 209.19 PubChem CID: 23085082

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: COC1=C(C=CC(=C1)C(=O)OC)NC=O
• IUPAC Name: methyl 4-formamido-3-methoxybenzoate
• InChIKey: GBCVHNFCUTULQV-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c1-14-9-5-7(10(13)15-2)3-4-8(9)11-6-12/h3-6H,1-2H3,(H,11,12)
• Isomères SMILES: COC1=C(C=CC(=C1)C(=O)OC)NC=O
• PubChem CID: 23085082
• Poids moléculaire: 209.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives Benzoic acid esters Methoxyanilines Anilides Phenoxy compounds N-arylamides Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Methyl esters Secondary carboxylic acid amides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - M-methoxybenzoic acid or derivatives - Benzoate ester - Anilide - Methoxyaniline - Anisole - Benzoyl - Phenoxy compound - Phenol ether - N-arylamide - Methoxybenzene - Alkyl aryl ether - Methyl ester - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 209.200 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 231.000
• 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