(S)-3-(1-Amino-3-hydroxy-propyl)-phenol hydrochloride - ≥95% , CAS No.1212827-86-5

CAS: 1212827-86-5 Cat. No.: S1244458 Peso molecular: 203.67 PubChem CID: 50998956

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)O)C(CCO)N.Cl
• IUPAC Name: 3-[(1S)-1-amino-3-hydroxypropyl]phenol;hydrochloride
• InChIKey: NUBYNIGJZVNIBG-FVGYRXGTSA-N
• INCHI: 1S/C9H13NO2.ClH/c10-9(4-5-11)7-2-1-3-8(12)6-7;/h1-3,6,9,11-12H,4-5,10H2;1H/t9-;/m0./s1
• Isómeros SMILES: C1=CC(=CC(=C1)O)[C@H](CCO)N.Cl
• PubChem CID: 50998956
• Peso molecular: 203.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives 1,3-aminoalcohols Primary alcohols Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - 1,3-aminoalcohol - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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

Propiedades químicas y físicas

• Peso molecular: 203.660 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 203.071 Da
• Monoisotopic Mass: 203.071 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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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