Hydroxy chlorambucil - ≥95% , CAS No.27171-89-7

CAS: 27171-89-7 Cat. No.: H983697 Fórmula: C₁₄H₂₀ClNO₃ Peso molecular: 285.760

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1=CC(=CC=C1CCCC(=O)O)N(CCO)CCCl
• IUPAC Name: 4-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]butanoic acid
• InChIKey: SFCORMODVLBZLW-UHFFFAOYSA-N
• INCHI: 1S/C14H20ClNO3/c15-8-9-16(10-11-17)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7,17H,1-3,8-11H2,(H,18,19)
• Peso molecular: 285.760

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aniline and substituted anilines Amino acids 1,2-aminoalcohols Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - 1,2-aminoalcohol - Amino acid or derivatives - Amino acid - Alkanolamine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Primary alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl chloride - Organopnictogen compound - Alcohol - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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

Propriedades químicas e físicas

• Peso molecular: 285.760 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 285.113 Da
• Monoisotopic Mass: 285.113 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 255.000
• 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