Milnacipran hydrochloride - ≥99% , CAS No.101152-94-7

CAS: 101152-94-7 Cat. No.: M129386 Molecular Weight: 282.81 EC Number: 620-477-4

GRADE & PURITY ≥99%

Synonyms

?4-DIMETHYLAMINO-4'-METHYLAZOBENZENE | Toledomin | CAS-3027-21-2 | 1 Phenyl 1 diethylaminocarbonyl 2 aminomethylcyclopropane HCl | CHEBI:31854 | DTXCID2026785 | BCP05817 | Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, monohydrochloride,

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Milnacipran inhibits both norepinephrine transporter (NET) and norepinephrine transporter (SERT) with IC50 of 77 nM and 420 nM, respectively.

Specifications

Synonyms

?4-DIMETHYLAMINO-4'-METHYLAZOBENZENE | Toledomin | CAS-3027-21-2 | 1 Phenyl 1 diethylaminocarbonyl 2 aminomethylcyclopropane HCl | CHEBI:31854 | DTXCID2026785 | BCP05817 | Cyclopropanecarboxamide, 2-(aminomethyl)-N, N-diethyl-1-phenyl-, monohydrochloride,

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Milnacipran inhibits both SLC6A2 (norepinephrine transporter/NET) and ST (norepinephrine transporter/SERT) with IC50 of 77 nM and 420 nM, respectively.Serotonin and norepinephrine reuptake inhibitor. IC 50 values are 100, 203 and >100000 nM for NA, 5-HT a

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504757538
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757538
• Canonical Smiles: CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2.Cl
• IUPAC Name: (1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide;hydrochloride
• InChIKey: XNCDYJFPRPDERF-PBCQUBLHSA-N
• INCHI: 1S/C15H22N2O.ClH/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;/h5-9,13H,3-4,10-11,16H2,1-2H3;1H/t13-,15+;/m1./s1
• Isomeric SMILES: CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C2=CC=CC=C2.Cl
• WGK Germany: 3
• RTECS: GZ1014010
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 282.81
• Reaxy-Rn: 11213530
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11213530&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: Aralkylamines Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Amino acids and derivatives Organopnictogen compounds Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetamide - Aralkylamine - Cyclopropanecarboxylic acid or derivatives - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Amine - Organic salt - Organic chloride salt - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
• 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

Associated Targets(Human)

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mus musculus (284745 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 57 mg/mL Water 57 mg/mL Ethanol 57 mg/mL
• Sensitivity: Heat sensitive
• Melt Point(°C): 181°C(dec.)(lit.)
• Molecular Weight: 282.810 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 282.15 Da
• Monoisotopic Mass: 282.15 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 295.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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