Emixustat - ≥99% , CAS No.1141777-14-1

CAS: 1141777-14-1 Cat. No.: E731519 Formule: C₁₆H₂₅NO₂ Poids moléculaire: 263.37 PubChem CID: 25221720

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Pureté

≥99%

Propriétés du produit

• ALogP: 2.8

Noms et identifiants

• Sourires canoniques: C1CCC(CC1)COC2=CC=CC(=C2)C(CCN)O
• IUPAC Name: (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
• InChIKey: WJIGGYYSZBWCGC-MRXNPFEDSA-N
• INCHI: 1S/C16H25NO2/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/t16-/m1/s1
• Isomères SMILES: C1CCC(CC1)COC2=CC=CC(=C2)[C@@H](CCN)O
• CAS alternatif: 1141777-14-1
• PubChem CID: 25221720
• Termes d'entrée MeSH: ACU-4429;emixustat
• Poids moléculaire: 263.37

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 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 - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aromatic alcohol - Hydrocarbon derivative - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 263.370 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 263.189 Da
• Monoisotopic Mass: 263.189 Da
• Topological Polar Surface Area: 55.500 Ų
• Heavy Atom Count: 19
• 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: 1