Butamirate Citrate - Moligand™,≥98% , CAS No.18109-81-4

CAS: 18109-81-4 Cat. No.: B1067578 Molecular Weight: 499.55 EC Number: 242-006-8

GRADE & PURITY Moligand™, ≥98%

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Butamirate citrate is an antitussive agent that acts centrally through the receptors in the brainstem. Butamirate citrate also reduces the resistance in the airways by inhibiting bronchospasm and anti-inflammatory effect. Butamirate citrate inhibits glioblastoma (GBM) growth and STAT3 activity. Butamirate citrate can be used for the study of glioblastoma

Specifications

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• IUPAC Name: 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
• InChIKey: JVKMHUAWFDGPTF-UHFFFAOYSA-N
• INCHI: 1S/C18H29NO3.C6H8O7/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,17H,4-6,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• Isomeric SMILES: CCC(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
• Alternate CAS: 18109-80-3
• Molecular Weight: 499.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Phenylpropanes Fatty acid esters Alpha hydroxy acids and derivatives Tertiary alcohols Trialkylamines Carboxylic acid esters Amino acids and derivatives Dialkyl ethers Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Tricarboxylic acid or derivatives - Phenylpropane - Fatty acid ester - Alpha-hydroxy acid - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Hydroxy acid - Tertiary alcohol - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Dialkyl ether - Ether - Alcohol - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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；Moisture sensitive
• Molecular Weight: 499.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 17
• Exact Mass: 499.242 Da
• Monoisotopic Mass: 499.242 Da
• Topological Polar Surface Area: 171.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 513.000
• 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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