Agroclavine , CAS No.548-42-5

CAS: 548-42-5 Cat. No.: A1362316 분자식: C₁₆H₁₈N₂ 분자량: 238.33 EC 번호: 208-947-3 PubChem CID: 73484

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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작업 유형

AGONIST

이름과 식별자

• 정식 스마일: CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C
• IUPAC Name: (6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
• InChIKey: XJOOMMHNYOJWCZ-UKRRQHHQSA-N
• INCHI: 1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
• 이성체 SMILES: CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
• PubChem CID: 73484
• 분자량: 238.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 분류 Ergoline and derivatives
      • Subclass Clavines and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Ergoline and derivatives
• Subclass: Clavines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Clavines and derivatives
• Alternative Parents: Benzoquinolines Pyrroloquinolines 3-alkylindoles Isoindoles and derivatives Aralkylamines Benzenoids Pyrroles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Clavine skeleton - Benzoquinoline - Pyrroloquinoline - Quinoline - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - Aralkylamine - Benzenoid - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Amine - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as clavines and derivatives. These are hydroxy and dehydro derivatives of 6,8-dimethylergolenes and the corresponding ergolines.
• External Descriptors: Indole alkaloids

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: 238.330 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 238.147 Da
• Monoisotopic Mass: 238.147 Da
• Topological Polar Surface Area: 19.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 375.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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 548-42-5, the molecular formula is C16H18N2, and the molecular weight is 238.33 g/mol. InChIKey XJOOMMHNYOJWCZ-UKRRQHHQSA-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.