Mildronate dihydrate - ≥98% , CAS No.86426-17-7

CAS: 86426-17-7 Cat. No.: M129859 Molecular Weight: 182.22 EC Number: 695-494-3

GRADE & PURITY ≥98%

Synonyms

1,1,1-Trimethyl-2-(2-carboxyethyl)hydrazine zwitterion dihydrate | 3-(2,2,2-trimethyldiazan-2-iumyl)propanoate dihydrate | F2173-0055 | MFCD13461779 | Meldonium dihydrate [WHO-DD] | HY-B1836A | Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, inner salt,

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Mildronate is an inhibitor of biosynthesis of L-carnitine by gamma-butyrobetaine (GBB) hydroxylase and as a competitive inhibitor of renal carnitine reabsorption.

Specifications

Synonyms

1, 1, 1-Trimethyl-2-(2-carboxyethyl)hydrazine zwitterion dihydrate | 3-(2, 2, 2-trimethyldiazan-2-iumyl)propanoate dihydrate | F2173-0055 | MFCD13461779 | Meldonium dihydrate [WHO-DD] | HY-B1836A | Hydrazinium, 2-(2-carboxyethyl)-1, 1, 1-trimethyl-, inner salt,

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Mildronate is an Inhibitor of g-butyrobetaine hydroxylase (BBOX) a key enzyme in the synthesis of carnitine

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)NCCC(=O)[O-].O.O
• IUPAC Name: 3-[(trimethylazaniumyl)amino]propanoate;dihydrate
• InChIKey: JFWLFLLRLZSBRA-UHFFFAOYSA-N
• INCHI: 1S/C6H14N2O2.2H2O/c1-8(2,3)7-5-4-6(9)10;;/h7H,4-5H2,1-3H3;2*1H2
• Isomeric SMILES: C[N+](C)(C)NCCC(=O)[O-].O.O
• WGK Germany: 3
• Molecular Weight: 182.22
• Reaxy-Rn: 28466215
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28466215&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta amino acid or derivatives - Carboxylic acid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

• Solubility: DMSO <1 mg/mL Water 29 mg/mL Ethanol 29 mg/mL
• Sensitivity: Moisture sensitive
• Molecular Weight: 182.220 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 182.127 Da
• Monoisotopic Mass: 182.127 Da
• Topological Polar Surface Area: 54.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 112.000
• 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: 3

XLogP3