3D Mol Similar

INDORAMIN HYDROCHLORIDE

: Iupac Name：N-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]benzamide;hydrochloride; CAS No.: 38821-52-2; Molecular Weight：383.91434; Modify Date.: 2022-11-25 05:06; Introduction:
An alpha-1 adrenergic antagonist that is commonly used as an antihypertensive agent.
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1. Names and Identifiers

: 1.1 Name; INDORAMIN HYDROCHLORIDE; 1.2 Synonyms; Baratol Benzamide, N-[1-[2-(1H-indol-3-yl)ethyl]-4-piperidinyl]-, hydrochloride (1:1) CV539600 Doralese INDORAMINE HYDROCHLORIDE N-(1-(2-(1H-Indol-3-yl)ethyl)piperidin-4-yl)benzamide hydrochloride N-[1-[2-(1H-Indol-3-yl)ethyl]-4-piperidinyl]benzaMide Monohydrochloride N-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]benzamide,hydrochloride N-{1-[2-(1H-Indol-3-yl)ethyl]-4-piperidinyl}benzamide hydrochloride (1:1) N-{1-[2-(1H-Indol-3-yl)ethyl]piperidin-4-yl}benzamide hydrochloride (1:1) Vidora Wy 21901 HCl; View all

1.3 CAS No.: 38821-52-2

1.4 CID: 38102

1.5 EINECS(EC#): 254-136-2

1.6 Molecular Formula: C22H26ClN3O (isomer)

1.7 Inchi: InChI=1S/C22H25N3O.ClH/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);1H

1.8 InChIkey: AFJSFHAKSSWOKG-UHFFFAOYSA-N

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

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

2. Properties

2.1 Melting point: 230-232°; mp 258-260°

2.1 Boiling point: 600°Cat760mmHg

2.1 Flash Point: 316.7°C

2.1 Precise Quality: 383.176453

2.1 PSA: 51.62000

2.1 logP: 4.91950

2.1 Solubility: DMSO: ~24?mg/mL

2.2 Color/Form: white or off-white

2.3 Water Solubility: DMSO: ~24 mg/mL

3. Safety and Handling

3.1 Symbol: GHS07

3.1 Hazard Codes: Xn;

3.1 Signal Word: Warning

3.1 Risk Statements: 22-36/37/38

3.1 Safety Statements: 26-36

3.1 Hazard Declaration: H302-H315-H319-H335

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 RTECS: CV5396000

3.1 Safety: Hazard Codes XnRisk Statements 22-36/37/38Safety Statements 26-36WGK Germany 3 RTECS CV5396000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Other Information

5.0 Uses: Labelled Indoramin (I646500). Indoramin is an α1-adrenergic blocking agent with antihypertensive and bronchodilating activity.

5.1 Uses: Indoramin Hydrochloride is a competitive α-adrenoceptor antagonist; Inhibits cardiovascular responses in a manner characteristic of sympathetic inhibition to blood vessels; Competitive antagonist of noradrenaline; Hypotensive agent.

5.2 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.)

6. Computational chemical data

Molecular Weight: 383.91434g/mol
Molecular Formula: C₂₂H₂₆ClN₃O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 383.1764402
Monoisotopic Mass: 383.1764402
Complexity: 454
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 48.1
Heavy Atom Count: 27
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: 2
CACTVS Substructure Key Fingerprint: AAADceB7IAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAQAAAADCjBngQ8wPPJkACoAzV3VACCgCA1AiAI2aE4ZNgIIPLA1ZGEIQhglgDIyYcYiMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==