N-Desmethyl eletriptan , CAS No.153525-55-4

CAS: 153525-55-4 Cat. No.: N1013144 분자식: C₂₁H₂₄N₂O₂S 분자량: 368.49 PubChem CID: 22873800

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

• 정식 스마일: C1CC(NC1)CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
• IUPAC Name: 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
• InChIKey: HHTDENYTSCXDFO-GOSISDBHSA-N
• INCHI: 1S/C21H24N2O2S/c24-26(25,19-6-2-1-3-7-19)12-10-16-8-9-21-20(13-16)17(15-23-21)14-18-5-4-11-22-18/h1-3,6-9,13,15,18,22-23H,4-5,10-12,14H2/t18-/m1/s1
• 이성체 SMILES: C1C[C@@H](NC1)CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
• PubChem CID: 22873800
• 분자량: 368.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Benzenesulfonyl compounds Aralkylamines Substituted pyrroles Sulfones Pyrrolidines Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Benzenesulfonyl group - Aralkylamine - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Pyrrolidine - Sulfone - Sulfonyl - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Organic nitrogen compound - Organic oxygen compound - Amine - Organosulfur compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-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

화학 및 물리적 특성

• 분자량: 368.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 368.156 Da
• Monoisotopic Mass: 368.156 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 553.000
• 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

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 153525-55-4, the molecular formula is C21H24N2O2S, and the molecular weight is 368.49 g/mol. InChIKey HHTDENYTSCXDFO-GOSISDBHSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.