Nsc4810 , CAS No.2058-71-1

CAS: 2058-71-1 Cat. No.: N984943 분자식: C₁₄H₉N₅O₅ 분자량: 327.250 EC 번호: 651-671-7

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1=CC=C2C(=C1)C(=C(N2)O)N=NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 3-[(2,4-dinitrophenyl)diazenyl]-1H-indol-2-ol
• InChIKey: PLKSEHVSFQIVNZ-UHFFFAOYSA-N
• INCHI: 1S/C14H9N5O5/c20-14-13(9-3-1-2-4-10(9)15-14)17-16-11-6-5-8(18(21)22)7-12(11)19(23)24/h1-7,15,20H
• 분자량: 327.250

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Nitrobenzenes Indoles Nitroaromatic compounds Substituted pyrroles Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Nitrobenzene - Indole - Nitroaromatic compound - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Organic nitro compound - C-nitro compound - Azo compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
• 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: 327.250 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 327.06 Da
• Monoisotopic Mass: 327.06 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 519.000
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

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

The CAS Number is 2058-71-1, the molecular formula is C14H9N5O5, and the molecular weight is 327.250 g/mol. InChIKey PLKSEHVSFQIVNZ-UHFFFAOYSA-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.