Talopram hydrochloride - ≥99%(HPLC) , CAS No.7013-41-4

CAS: 7013-41-4 Cat. No.: T287876 Molecular Weight: 331.88 EC Number: 804-153-1 PubChem CID: 71176

GRADE & PURITY ≥99%(HPLC)

Synonyms

LU3-01O | 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine;hydrochloride | 1-Isobenzofuranpropanamine, 1,3-dihydro-N,3,3-trimethyl-1-phenyl-, hydrochloride | AKOS024457456 | 1,3-Dihydro-N,3,3-trimethyl-1-pheny l-1-isobenzofuranpropanamin

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

LU3-01O | 3-(3, 3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine;hydrochloride | 1-Isobenzofuranpropanamine, 1, 3-dihydro-N, 3, 3-trimethyl-1-phenyl-, hydrochloride | AKOS024457456 | 1, 3-Dihydro-N, 3, 3-trimethyl-1-pheny l-1-isobenzofuranpropanamin

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Potent, selective inhibitor of the noradrenalin transporter (NET) (IC50= 2.9 nM). Exhibits selectivity for NET against SERT (5-HT transporters) and DAT (dopamine transporters). Displays a similar structure but different pharmacological profile tocitalopra

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1(C2=CC=CC=C2C(O1)(CCCNC)C3=CC=CC=C3)C.Cl
• IUPAC Name: 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine;hydrochloride
• InChIKey: JZXJIRQPHHWYGC-UHFFFAOYSA-N
• INCHI: 1S/C20H25NO.ClH/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16;/h4-8,10-13,21H,9,14-15H2,1-3H3;1H
• Isomeric SMILES: CC1(C2=CC=CC=C2C(O1)(CCCNC)C3=CC=CC=C3)C.Cl
• PubChem CID: 71176
• Molecular Weight: 331.88

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Isocoumarans Aralkylamines Oxacyclic compounds Dialkylamines Dialkyl ethers Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbutylamine - Isocoumaran - Aralkylamine - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Organoheterocyclic compound - Oxacycle - Organic nitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Hydrochloride - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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: Solvent:water, Max Conc. mg/mL: 16.59, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 33.19, Max Conc. mM: 100
• Molecular Weight: 331.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 331.17 Da
• Monoisotopic Mass: 331.17 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 361.000
• 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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