GRADE & PURITY ≥96%

Synonyms

N-Methyl-3,4-O-diisobutyryldopamine hydrochloride | 2-Methylpropanoic acid 4-(2-(methylamino)ethyl)-1,2-phenylene ester hydrochloride | 4-(2-(Methylaminoethyl))-o-phenylene diisobutyrate hydrochloride | IBOPAMINE HYDROCHLORIDE [MART.] | TRAZY | D08057 | N

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-Methyl-3, 4-O-diisobutyryldopamine hydrochloride | 2-Methylpropanoic acid 4-(2-(methylamino)ethyl)-1, 2-phenylene ester hydrochloride | 4-(2-(Methylaminoethyl))-o-phenylene diisobutyrate hydrochloride | IBOPAMINE HYDROCHLORIDE [MART.] | TRAZY | D08057 | N

Specifications & Purity

≥96%

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.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504757412
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757412
• Canonical Smiles: CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C.Cl
• IUPAC Name: [4-[2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
• InChIKey: ALIXRWKJZYLBJI-UHFFFAOYSA-N
• INCHI: 1S/C17H25NO4.ClH/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4;/h6-7,10-12,18H,8-9H2,1-5H3;1H
• Isomeric SMILES: CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C.Cl
• Molecular Weight: 343.85
• Reaxy-Rn: 6455418
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6455418&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenethylamines Phenoxy compounds Aralkylamines Dicarboxylic acids and derivatives Carboxylic acid esters Amino acids and derivatives Dialkylamines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenethylamine - Phenoxy compound - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Amine - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

Chemical and Physical Properties

• Molecular Weight: 343.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 343.155 Da
• Monoisotopic Mass: 343.155 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 368.000
• 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: 2

XLogP3