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

CAS: 677773-32-9 Cat. No.: E646973 分子式: C14H16ClF2N3OS 分子量: 347.81 EC番号: 658-322-8 PubChem CID: 10450386
注文可能
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
★
Size
USA
ドイツ (EU)*
Price
Qty
5mg
E646973-5mg
受注生産 · 8~12週間
$960.90
10mg
E646973-10mg
受注生産 · 8~12週間
$1,600.90
50mg
E646973-50mg
受注生産 · 8~12週間
$5,600.90
100mg
E646973-100mg
受注生産 · 8~12週間
$8,600.90
Enter a quantity for the sizes you want to add.
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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.

概要

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

同義語
(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
仕様と純度
≥98%
生化学的・生理学的メカニズム
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.
保管条件
Store at 2-8°C
入荷
Wet ice
この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。
アクションタイプ
INHIBITOR
純度
≥98%
名前と識別子
カノニカル・スマイルC1C(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
異性体SMILES C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN.Cl
代替CAS番号 677773-32-9
PubChem CID 10450386
分子量 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.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
分類Benzopyrans
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
説明This 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
3 D構造
インタラクティブ化学構造モデル





関連ターゲット(人間)
DBH Tchem Dopamine beta-hydroxylase (131 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
関連ターゲット(非人間)
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
作用メカニズム
証明書(CoA、COO、BSE/TSEと分析図)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
化学的性質と物理的性質
溶解度DMSO : 100 mg/mL (287.51 mM; Need ultrasonic) H2O : 16.67 mg/mL (47.93 mM; Need ultrasonic)
分子量347.800 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
ソリューション計算機
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