Beperidium iodide - ≥99% , CAS No.86434-57-3

CAS: 86434-57-3 Cat. No.: B647600 분자식: C₂₃H₃₄IN₃O₃ 분자량: 526.49 PubChem CID: 72012

등급 & 순도 ≥99%

Synonyms

DTXSID001006843 | SX 810 | SX-810 | AKOS040732579 | 4-{[(Azepan-1-yl)(1,2-benzoxazol-3-yl)acetyl]oxy}-1-ethyl-1-methylpiperidin-1-ium iodide | MS-29758 | (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate;iodide | HY-100

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

개요

Beperidium iodide shows a competitive antagonistic effect against acetylcholine receptor with a pA2 of 7.93.

Form:Solid

IC50& Target:pA2: 7.93 (Acetylcholine receptor)

사양

동의어

DTXSID001006843 | SX 810 | SX-810 | AKOS040732579 | 4-{[(Azepan-1-yl)(1,2-benzoxazol-3-yl)acetyl]oxy}-1-ethyl-1-methylpiperidin-1-ium iodide | MS-29758 | (1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate;iodide | HY-100

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Beperidium iodide shows a competitive antagonistic effect against acetylcholine receptor with a pA2 of 7.93.

보관 조건

Store at 2-8°C,Protected from light,Desiccated

배송

Wet ice

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작업 유형

ANTAGONIST

순수함

≥99%

이름과 식별자

정식 스마일

CC[N+]1(CCC(CC1)OC(=O)C(C2=NOC3=CC=CC=C32)N4CCCCCC4)C.[I-]

IUPAC Name

(1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate;iodide

InChIKey

XEHKKWZHSSPBNZ-UHFFFAOYSA-M

INCHI

1S/C23H34N3O3.HI/c1-3-26(2)16-12-18(13-17-26)28-23(27)22(25-14-8-4-5-9-15-25)21-19-10-6-7-11-20(19)29-24-21;/h6-7,10-11,18,22H,3-5,8-9,12-17H2,1-2H3;1H/q+1;/p-1

이성체 SMILES

CC[N+]1(CCC(CC1)OC(=O)C(C2=NOC3=CC=CC=C32)N4CCCCCC4)C.[I-]

PubChem CID

72012

분자량

526.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Benzisoxazoles Aralkylamines Azepanes Piperidines Benzenoids Tetraalkylammonium salts Heteroaromatic compounds Isoxazoles Trialkylamines Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic iodide salts Organic oxides Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Benzisoxazole - Azepane - Aralkylamine - Piperidine - Benzenoid - Azole - Tetraalkylammonium salt - Isoxazole - Heteroaromatic compound - Quaternary ammonium salt - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic zwitterion - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic iodide salt - Organic salt - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

• 용해성: DMSO : ≥ 100 mg/mL (189.60 mM)
• 분자량: 527.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 527.164 Da
• Monoisotopic Mass: 527.164 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 541.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3