3-(Dimethylamino)-4-methoxybenzoic acid hydrochloride - ≥95% , CAS No.1253850-61-1

CAS: 1253850-61-1 Cat. No.: D1056613 Molecular Weight: 231.670

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)C1=C(C=CC(=C1)C(=O)O)OC.Cl
• IUPAC Name: 3-(dimethylamino)-4-methoxybenzoic acid;hydrochloride
• InChIKey: GHUOGLJGCQXQOJ-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO3.ClH/c1-11(2)8-6-7(10(12)13)4-5-9(8)14-3;/h4-6H,1-3H3,(H,12,13);1H
• Molecular Weight: 231.670

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids Aminophenyl ethers Benzoic acids Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Dialkylarylamines Methoxybenzenes Alkyl aryl ethers Amino acids Carboxylic acids Organic oxides Organopnictogen compounds Hydrocarbon derivatives Hydrochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Aminobenzoic acid - Aminobenzoic acid or derivatives - Aminophenyl ether - Benzoic acid - Methoxyaniline - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Amino acid - Tertiary amine - Amino acid or derivatives - Carboxylic acid derivative - Ether - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Amine - Hydrochloride - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
• 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: 231.670 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 231.066 Da
• Monoisotopic Mass: 231.066 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 206.000
• 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: 2

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