3-Amino-2-hydroxyacetophenone hydrochloride - ≥98% , CAS No.90005-55-3

CAS: 90005-55-3 Cat. No.: A187943 Molecular Weight: 187.62

GRADE & PURITY ≥98%

Synonyms

MFCD03790987 | (1S, 5S)-3-(5,6-Dichloro-pyridin-3-yl)-3,6-diaza-bicyclo[3.2.0]heptane | BCP10837 | 3'-AMINO-2'-HYDROXYACETOPHENONE HCL | 3-Amino-2-Hydroxyacetophenone HCl | 1-(3-Amino-2-hydroxyphenyl)ethan-1-one--hydrogen chloride (1/1) | AKOS015912904 |

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

MFCD03790987 | (1S, 5S)-3-(5, 6-Dichloro-pyridin-3-yl)-3, 6-diaza-bicyclo[3.2.0]heptane | BCP10837 | 3'-AMINO-2'-HYDROXYACETOPHENONE HCL | 3-Amino-2-Hydroxyacetophenone HCl | 1-(3-Amino-2-hydroxyphenyl)ethan-1-one--hydrogen chloride (1/1) | AKOS015912904 |

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528758536
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528758536
• Canonical Smiles: CC(=O)C1=C(C(=CC=C1)N)O.Cl
• IUPAC Name: 1-(3-amino-2-hydroxyphenyl)ethanone;hydrochloride
• InChIKey: BSWMUKIPTBQFPN-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2.ClH/c1-5(10)6-3-2-4-7(9)8(6)11;/h2-4,11H,9H2,1H3;1H
• Isomeric SMILES: CC(=O)C1=C(C(=CC=C1)N)O.Cl
• Alternate CAS: 90005-55-3
• Molecular Weight: 187.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones o-Aminophenols Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Primary amines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aminophenol - Benzoyl - Aryl alkyl ketone - Aniline or substituted anilines - O-aminophenol - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Hydrochloride - Organic nitrogen compound - Primary amine - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 187.620 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 187.04 Da
• Monoisotopic Mass: 187.04 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 158.000
• 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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