Ro 60-0175 fumarate - ≥98%(HPLC) , CAS No.169675-09-6

CAS: 169675-09-6 Cat. No.: R286817 Molecular Weight: 342.75 EC Number: 663-193-6 PubChem CID: 6446435

GRADE & PURITY ≥98%(HPLC)

Synonyms

Ro 60-0175 fumarate | 1H-Indole-1-ethanamine, 6-chloro-5-fluoro-alpha-methyl-, (alphaS)-, (2E)-2-butenedioate (1:1) | 2, 3-amino- | MS-25253 | (?S)-6-Chloro-5-fluoro-?-methyl-1H-indole-1-ethanamine fumarate | C.I. Azoic Coupling Component 5 | 1H-Indole-1-

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

Ro 60-0175 fumarate | 1H-Indole-1-ethanamine, 6-chloro-5-fluoro-alpha-methyl-, (alphaS)-, (2E)-2-butenedioate (1:1) | 2, 3-amino- | MS-25253 | (?S)-6-Chloro-5-fluoro-?-methyl-1H-indole-1-ethanamine fumarate | C.I. Azoic Coupling Component 5 | 1H-Indole-1-

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent, selective 5-HT2receptor agonist; shows selectivity for the 5-HT2Csubtype (pKivalues are 9, 7.5, 5.4, 5.2 and 5.6 for human 5-HT2C, 2A, 1A, 6and7receptors respectively). Centrally active following oral or systemic administrationin vivo.

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N.C(=CC(=O)O)C(=O)O
• IUPAC Name: (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine
• InChIKey: CEPHEXXZGQBXGT-XZTIXWOLSA-N
• INCHI: 1S/C11H12ClFN2.C4H4O4/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15;5-3(6)1-2-4(7)8/h2-5,7H,6,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-;/m0./s1
• Isomeric SMILES: C[C@@H](CN1C=CC2=CC(=C(C=C21)Cl)F)N.C(=C/C(=O)O)\C(=O)O
• PubChem CID: 6446435
• Molecular Weight: 342.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Unsaturated fatty acids Substituted pyrroles Aryl chlorides Aryl fluorides Benzenoids Dicarboxylic acids and derivatives Heteroaromatic compounds Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic oxides Organochlorides Organofluorides
• Molecular Framework: Not available
• Substituents: N-alkylindole - Indole - Aryl chloride - Aryl fluoride - Aryl halide - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organofluoride - Organochloride - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-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

Associated Targets(Human)

HTR2A Tclin 5-hydroxytryptamine receptor 2A (2 Activities)

Discover Target: HTR2A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR2C Tclin 5-hydroxytryptamine receptor 2C (6 Activities)

Discover Target: HTR2C

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 1.71, Max Conc. mM: 5; Solvent:DMSO, Max Conc. mg/mL: 6.86, Max Conc. mM: 20
• Molecular Weight: 342.750 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 342.078 Da
• Monoisotopic Mass: 342.078 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 346.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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