methyl 3-iodo-1H-indazole-6-carboxylate - ≥97% , CAS No.885518-82-1

CAS: 885518-82-1 Cat. No.: M177953 Molecular Weight: 302.07 EC Number: 804-463-7

GRADE & PURITY ≥97%

Synonyms

AM20041316 | FT-0685802 | EN300-316920 | METHYL 3-IODOINDAZOLE-6-CARBOXYLATE | PB10467 | SY033613 | 1H-INDAZOLE-6-CARBOXYLIC ACID,3-IODO-,METHYL ESTER | AKOS005258561 | PS-7125 | 3-Iodo-1H-indazole-6-carboxylic acid methyl ester, AldrichCPR | BCP26281

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AM20041316 | FT-0685802 | EN300-316920 | METHYL 3-IODOINDAZOLE-6-CARBOXYLATE | PB10467 | SY033613 | 1H-INDAZOLE-6-CARBOXYLIC ACID, 3-IODO-, METHYL ESTER | AKOS005258561 | PS-7125 | 3-Iodo-1H-indazole-6-carboxylic acid methyl ester, AldrichCPR | BCP26281

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC2=NNC(=C2C=C1)I
• IUPAC Name: methyl 3-iodo-2H-indazole-6-carboxylate
• InChIKey: VSXHXVGWOSYULI-UHFFFAOYSA-N
• INCHI: 1S/C9H7IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h2-4H,1H3,(H,11,12)
• Isomeric SMILES: COC(=O)C1=CC2=NNC(=C2C=C1)I
• Molecular Weight: 302.07
• Reaxy-Rn: 36089181
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36089181&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Benzenoids Aryl iodides Pyrazoles Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Aryl halide - Aryl iodide - Benzenoid - Azole - Heteroaromatic compound - Methyl ester - Pyrazole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
• 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

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 302.070 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 301.955 Da
• Monoisotopic Mass: 301.955 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• 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