4-[2-[benzyl(methyl)amino]-1-hydroxy-ethyl]benzene-1,2-diol - ≥97% , CAS No.1095714-91-2

CAS: 1095714-91-2 Cat. No.: H637405 Molecular Weight: 273.33 EC Number: 998-930-3 PubChem CID: 22005903

GRADE & PURITY ≥97%

Synonyms

1095714-91-2 | 4-[1-Hydroxy-2-[methyl(phenylmethyl)amino]ethyl]-1,2-benzenediol | PS-19065 | rac Adrenaline Impurity D | N-benzyladrenaline | YENHZTNWVCNPRW-UHFFFAOYSA-N | N-BenzylEpinephrine-d3 | Adrenaline Impurity D | N-Benzyl Epinephrine | 4-(2-(Benzy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1095714-91-2 | 4-[1-Hydroxy-2-[methyl(phenylmethyl)amino]ethyl]-1, 2-benzenediol | PS-19065 | rac Adrenaline Impurity D | N-benzyladrenaline | YENHZTNWVCNPRW-UHFFFAOYSA-N | N-BenzylEpinephrine-d3 | Adrenaline Impurity D | N-Benzyl Epinephrine | 4-(2-(Benzy

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(CC1=CC=CC=C1)CC(C2=CC(=C(C=C2)O)O)O
• IUPAC Name: 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
• InChIKey: YENHZTNWVCNPRW-UHFFFAOYSA-N
• INCHI: 1S/C16H19NO3/c1-17(10-12-5-3-2-4-6-12)11-16(20)13-7-8-14(18)15(19)9-13/h2-9,16,18-20H,10-11H2,1H3
• Isomeric SMILES: CN(CC1=CC=CC=C1)CC(C2=CC(=C(C=C2)O)O)O
• Alternate CAS: 1095714-91-2
• PubChem CID: 22005903
• Molecular Weight: 273.33

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 Trialkylamines Secondary alcohols 1,2-aminoalcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Catechol - Phenylmethylamine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Alcohol - Amine - 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: 273.330 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 273.136 Da
• Monoisotopic Mass: 273.136 Da
• Topological Polar Surface Area: 63.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 281.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1