3-[(Dimethylamino)methyl]-4-hydroxybenzoic acid - ≥95% , CAS No.103095-57-4

CAS: 103095-57-4 Cat. No.: D976786 Molecular Weight: 195.210

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)CC1=C(C=CC(=C1)C(=O)O)O
• IUPAC Name: 3-[(dimethylamino)methyl]-4-hydroxybenzoic acid
• InChIKey: HOOAJZWFCABKPZ-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO3/c1-11(2)6-8-5-7(10(13)14)3-4-9(8)12/h3-5,12H,6H2,1-2H3,(H,13,14)
• Molecular Weight: 195.210

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Benzoic acids Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - Benzoic acid - Phenylmethylamine - Benzylamine - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Amino acid - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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: 195.210 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 195.09 Da
• Monoisotopic Mass: 195.09 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 14
• 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: 1