Etamicastat hydrochloride - ≥98% , CAS No.677773-32-9

CAS: 677773-32-9 Cat. No.: E646973 Molecular Weight: 347.81 EC Number: 658-322-8 PubChem CID: 10450386
AVAILABLE TO ORDER
GRADE & PURITY ≥98%
Synonyms
(R)-5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1H-imidazole-2(3H)-thione hydrochloride | SCHEMBL1561183 | MS-25353 | ETAMICASTAT HYDROCHLORIDE | (R)-5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione hydrochloride | AKOS0407331
Storage
Store at 2-8°C
Shipped In
Wet ice
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Status
Price
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5mg
E646973-5mg
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$960.90
10mg
E646973-10mg
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$1,600.90
50mg
E646973-50mg
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$5,600.90
100mg
E646973-100mg
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$8,600.90
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Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Etamicastat hydrochloride (BIA 5-453 hydrochloride) is a potent and reversible dopamine-β-hydroxylase ( DBH ) inhibitor with an IC 50 value of 107 nM Etamicastat can be used in the research of cardiovascular diseases .

In Vitro

Etamicastat blocks the hERG current amplitude with an IC 50 value of 44 μg/mL (141 μM). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Etamicastat (100 mg/kg; administered intraperitoneally) leads to a significant reduction of noradrenaline levels in heart with concomitant increasing in dopamine levels . Etamicastat (50 mg/kg; a single oral administration) exhibits moderate oral bioavailability (64%), C max (4.9 nM), and terminal elimination half-lives (T 1/2 =3.7 h) in male Wistar rats . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: NMRi mice Dosage: 100 mg/kg Administration: Administered intraperitoneally Result: Led to a significant reduction of noradrenaline levels (36% control) in heart with concomitant increasing in dopamine levels (850% of control). Animal Model: Male Wistar rats Dosage: 50 mg/kg (Pharmacokinetic Analysis) Administration: Orally administered with at a dose volume of 10 mL/kg Result: Oral bioavailability (64%), C max (4.9 nM), and (T 1/2 =3.7 h).

Form:Solid

IC50& Target:IC50: 107 nM (DBH)

Specifications

Synonyms
(R)-5-(2-aminoethyl)-1-(6, 8-difluorochroman-3-yl)-1H-imidazole-2(3H)-thione hydrochloride | SCHEMBL1561183 | MS-25353 | ETAMICASTAT HYDROCHLORIDE | (R)-5-(2-aminoethyl)-1-(6, 8-difluorochroman-3-yl)-1, 3-dihydroimidazole-2-thione hydrochloride | AKOS0407331
Specifications & Purity
≥98%
Biochemical and Physiological Mechanisms
Etamicastat hydrochloride (BIA 5-453 hydrochloride) is a potent and reversible dopamine-β-hydroxylase ( DBH ) inhibitor with an IC 50 value of 107 nM. Etamicastat can be used in the research of cardiovascular diseases.
Storage
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
INHIBITOR
Purity
≥98%
Names and Identifiers
Canonical SmilesC1C(COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN.Cl
IUPAC Name4-(2-aminoethyl)-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione;hydrochloride
InChIKeyCKRDOSZCFINPAD-RFVHGSKJSA-N
INCHI1S/C14H15F2N3OS.ClH/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21;/h3,5-6,11H,1-2,4,7,17H2,(H,18,21);1H/t11-;/m1./s1
Isomeric SMILES C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN.Cl
Alternate CAS 677773-32-9
PubChem CID 10450386
Molecular Weight 347.81

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassBenzopyrans
Subclass1-benzopyrans
Intermediate Tree Nodes Not available
Direct Parent1-benzopyrans
Alternative Parents 2-arylethylamines  Aralkylamines  Alkyl aryl ethers  N-substituted imidazoles  Imidazolethiones  Benzenoids  Aryl fluorides  Heteroaromatic compounds  Thioureas  Oxacyclic compounds  Azacyclic compounds  Organofluorides  Monoalkylamines  Hydrochlorides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents 1-benzopyran - 2-arylethylamine - Alkyl aryl ether - Aralkylamine - Aryl fluoride - Aryl halide - Benzenoid - Imidazole-2-thione - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Thiourea - Oxacycle - Azacycle - Ether - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Organosulfur compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
DBH Tchem Dopamine beta-hydroxylase (131 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
SolubilityDMSO : 100 mg/mL (287.51 mM; Need ultrasonic) H2O : 16.67 mg/mL (47.93 mM; Need ultrasonic)
Molecular Weight347.800 g/mol
XLogP3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass347.067 Da
Monoisotopic Mass347.067 Da
Topological Polar Surface Area82.600 Ų
Heavy Atom Count22
Formal Charge0
Complexity448.000
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count2
Solution Calculators
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