4-((Methylamino)methyl)benzene-1,2-diol , CAS No.125789-62-0

CAS: 125789-62-0 Cat. No.: M1067910 Molecular Weight: 153.180

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CNCC1=CC(=C(C=C1)O)O
• IUPAC Name: 4-(methylaminomethyl)benzene-1,2-diol
• InChIKey: WWISMTZVJLSIBL-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2/c1-9-5-6-2-3-7(10)8(11)4-6/h2-4,9-11H,5H2,1H3
• Molecular Weight: 153.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Catechols
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dialkylamines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Catechol - Phenylmethylamine - Aralkylamine - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
• 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: 153.180 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 153.079 Da
• Monoisotopic Mass: 153.079 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 119.000
• 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