Emixustat hydrochloride - ≥99% , CAS No.1141934-97-5

CAS: 1141934-97-5 Cat. No.: E734526 Fórmula: C₁₆H₂₆ClNO₂ Peso molecular: 299.83 PubChem CID: 60162270

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥99%

Nomes e identificadores

• Sorrisos canónicos: C1CCC(CC1)COC2=CC=CC(=C2)C(CCN)O.Cl
• IUPAC Name: (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;hydrochloride
• InChIKey: BPZWRYOUJMDQSY-PKLMIRHRSA-N
• INCHI: 1S/C16H25NO2.ClH/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13;/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2;1H/t16-;/m1./s1
• SMILES isoméricas: C1CCC(CC1)COC2=CC=CC(=C2)[C@@H](CCN)O.Cl
• PubChem CID: 60162270
• Peso molecular: 299.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Aralkylamines Alkyl aryl ethers 1,3-aminoalcohols Secondary alcohols Monoalkylamines Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - 1,3-aminoalcohol - Secondary alcohol - Ether - Hydrocarbon derivative - Aromatic alcohol - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Organic nitrogen compound - Alcohol - Hydrochloride - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 299.830 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 299.165 Da
• Monoisotopic Mass: 299.165 Da
• Topological Polar Surface Area: 55.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 241.000
• 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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