ZK-90055 (hydrochloride) , CAS No.84638-81-3

CAS: 84638-81-3 Cat. No.: Z1234872 PubChem CID: 158683

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: CC(C)(C)NCC(C1=C2C=C(NC2=C(C=C1)O)C(=O)OC)O.Cl
• IUPAC Name: methyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;hydrochloride
• InChIKey: BZVWFZUVKYWJCH-UHFFFAOYSA-N
• INCHI: 1S/C16H22N2O4.ClH/c1-16(2,3)17-8-13(20)9-5-6-12(19)14-10(9)7-11(18-14)15(21)22-4;/h5-7,13,17-20H,8H2,1-4H3;1H
• Isomeric SMILES: CC(C)(C)NCC(C1=C2C=C(NC2=C(C=C1)O)C(=O)OC)O.Cl
• Alternate CAS: 84638-81-3
• PubChem CID: 158683

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Hydroxyindoles Indoles Pyrrole carboxylic acids and derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Methyl esters Heteroaromatic compounds Secondary alcohols Amino acids and derivatives 1,2-aminoalcohols Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Hydroxyindole - Indole - Pyrrole-2-carboxylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Methyl ester - Pyrrole - Secondary alcohol - Carboxylic acid ester - Amino acid or derivatives - 1,2-aminoalcohol - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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

• Molecular Weight: 342.820 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 342.135 Da
• Monoisotopic Mass: 342.135 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 396.000
• 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

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