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Indoramin structure

Indoramin

CAS：26844-12-2
MW:347.4534
MF：C22H25N3O

Antihypertensive.

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Names and ldentifier
Properties
Use and Manufacturing
Msds
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Indoramin

1.2 Synonyms: 3-[2-(4-benzamido-1-piperidyl)ethyl]indole; 3-[2-(4-benzamidopiperid-1-yl)ethyl]indole; 3-indol; Benzamide, N-[1-[2-(1H-indol-3-yl)ethyl]-4-piperidinyl]-; Benzamide,N-(1-(2-(1H-indol-3-yl)ethyl)-4-piperidinyl); EINECS 248-041-5; Indoramin USP/EP/BP; Indoramina [INN-Spanish]; Indoramine; Indoramine [INN-French]; Indoraminum [INN-Latin]; N-[1-(2-indol-3-yl-ethyl)-piperidin-4-yl]-benzamide; N-[1-[2-(1H-Indol-3-yl)ethyl]piperidin-4-yl]benzamide; Wy-21901;

1.3 CAS No.: 26844-12-2

1.4 CID: 33625

1.5 EINECS: 248-041-5

1.6 Molecular Formula: C22H25N3O

1.7 Inchi: InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)

1.8 InChkey: JXZZEXZZKAWDSP-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43

1.10 Isomers Smiles: C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43

2. Properties

2.1 Solubility: 51.7 [ug/mL]

2.2 pKa: 14.32±0.20(Predicted)

2.3 Water Solubility: 51.7 [ug/mL]

3. Use and Manufacturing

3.1 Description: Indoramin is a member of tryptamines.|Indoramin is a discontinued piperidine antiadrenergic drug with the trade names Baratol and Doralese. It is a selective alpha-1 adrenergic antagonist with no reflex tachycardia and direct myocardial depression action.|An alpha-1 adrenergic antagonist that is commonly used as an antihypertensive agent.

3.2 Usage: Antihypertensive.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computed Properties

Molecular Weight：347.4534g/mol
Molecular Formula：C₂₂H₂₅N₃O
Compound Is Canonicalized：True
XLogP3-AA：347.199762429
Monoisotopic Mass：347.199762429
Complexity：454
Rotatable Bond Count：5
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：48.1
Heavy Atom Count：：26
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAQAAAADCjBngQ8wPPJkACoAzV3VACCgCA1AiAI2aE4ZNgIIPLA1ZGEIQhglgDIyYcYiMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

6.Other Information

Originator: Baratol,Wyeth,UK,1981

Uses: Antihypertensive.

Manufacturing Process: 4-Benzamido-1-[2-(3-indolyl)ethyl] pyridinium bromide (3.0 g) was dissolved in 91% ethanol (300 ml) containing triethylamine (0.08 g) and freshly prepared W7 Raney nickel catalyst (ca 3 g) was added. The mixture was hydrogenated in an autoclave at 400 psi hydrogen pressure and 50°C for 4 hours. After filtering off the catalyst the filtrate was evaporated in vacuo and the residue was shaken with a mixture of chloroform and 2N sodium hydroxide solution. The resulting insoluble material was filtered off and dried to give 1.61 g of product, MP 203°C to 206°C. Recrystallization from ethanol gave the title compound as colorless needles (1.34 g), MP 208°C to 210°C.

Mesh: Drugs that bind to and block the activation of ADRENERGIC ALPHA-1 RECEPTORS. (See all compounds classified as Adrenergic alpha-1 Receptor Antagonists.)|Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS. (See all compounds classified as Antihypertensive Agents.)

Mesh Entry Terms: Indoramin

Use Classification: Pharmaceuticals

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8. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 EINECS(EC#)
1.5 Molecular Formula
1.6 Inchi
1.7 InChkey
1.8 Canonical Smiles
1.9 Isomers Smiles

2. Properties

2.1 Solubility
2.2 pKa
2.3 Water Solubility

3. Use and Manufacturing

3.1 Description
3.2 Usage

5. Computational chemical data

6. Other Information

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