2-(1H-Indol-2-yl)ethanol - ≥95% , CAS No.52098-05-2

CAS: 52098-05-2 Cat. No.: E692777 분자식: C₁₀H₁₁NO 분자량: 161.2 PubChem CID: 11788463

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

제품 특성

• ALogP: 1.7

이름과 식별자

• 정식 스마일: C1=CC=C2C(=C1)C=C(N2)CCO
• IUPAC Name: 2-(1H-indol-2-yl)ethanol
• InChIKey: JZYHZABGLQFCHU-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO/c12-6-5-9-7-8-3-1-2-4-10(8)11-9/h1-4,7,11-12H,5-6H2
• 이성체 SMILES: C1=CC=C2C(=C1)C=C(N2)CCO
• PubChem CID: 11788463
• 분자량: 161.2

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: Indoles
• Alternative Parents: Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 161.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 161.084 Da
• Monoisotopic Mass: 161.084 Da
• Topological Polar Surface Area: 36.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 149.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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