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Ropinirole structure
Ropinirole structure

Ropinirole

Iupac Name:4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one
CAS No.: 91374-21-9
Molecular Weight:260.37
Modify Date.: 2022-12-10 11:44
Introduction:

Dopamine D2 agonist.?Used to treat Parkinson~"s disease.

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1. Names and Identifiers
1.1 Name
Ropinirole
1.2 Synonyms

2H-Indol-2-one, 4-[2-(dipropylamino)ethyl]-1,3-dihydro- 4-(2-dipropylaminoethyl)-1,3-dihydroindol-2-one 4-[2-(Dipropylamino)ethyl]-1,3-dihydrcr2H-indol-2-one 4-[2-(Dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one MFCD00864147 ROPINIROLE INTERMEIDATES: ROPINIROLE: ROPINIROLE HYDROCHLORIDE Ropinirolum SKF-101468 SKF-101468A:ReQuip Unii-030pyr8953

1.3 CAS No.
91374-21-9
1.4 CID
5095
1.5 EINECS(EC#)
618-737-7
1.6 Molecular Formula
C16H24N2O (isomer)
1.7 Inchi
InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)
1.8 InChkey
UHSKFQJFRQCDBE-UHFFFAOYSA-N
1.9 Canonical Smiles
CCCN(CCC)CCC1=CC=CC2=C1CC(=O)N2
1.10 Isomers Smiles
CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
2. Properties
2.1 Density
1.040±0.06 g/cm3(Predicted)
2.1 Melting point
243-250°C
2.1 Boiling point
410.5±45.0 °C(Predicted)
2.1 Refractive index
1.538
2.1 Flash Point
202 °C
2.1 Precise Quality
267.23300
2.1 PSA
32.34000
2.1 logP
2.98370
2.1 Solubility
[133]
2.2 Appearance
Solid
2.3 pKa
14.17±0.20(Predicted)
2.4 Water Solubility
133 mg/mL
2.5 Stability
Stable under recommended storage conditions. /Ropinirole hydrochloride/
3. Use and Manufacturing
3.1 Usage
Antiparkinsonian (D2receptor agonist).
4. Safety and Handling
4.1 Risk Statements
S26-S36/37/39
4.1 Safety Statements
R36/37/38:Irritating to eyes, respiratory system and skin .
4.1 Specification

The Ropinirole with the cas number 91374-21-9, is also called (1) 4-(2-(Dipropylamino)ethyl)-1,3-dihydro-2H-indol-2-one ; (2) Requip ; (3) Ropinirol ; (4) Ropinirole ; (5) Ropinirolum ; (6) SK&F 101468 ; (7) UNII-030PYR8953 ; (8) 2H-Indol-2-one, 4-(2-(dipropylamino)ethyl)-1,3-dihydro-. Ropinirole belongs to the following Product Categories: (1)Pharmaceutical material andintermeidates; (2)Antiparkinsonian; (3)ACTIVE Pharmaceutical ingredients and so on.

Properties of Ropinirole are: (1)ACD/BCF (pH 5.5): 1 ; (2)ACD/BCF (pH 7.4): 1.59 ; (3)ACD/KOC (pH 5.5): 1.19 ; (4)ACD/KOC (pH 7.4): 13.1 ; (5)#H bond acceptors: 3 ; (6)#H bond donors: 1 ; (7)#Freely Rotating Bonds: 7 ; (8) Polar Surface Area: 23.55??2 ; (9)Index of Refraction: 1.538 ; (10)Molar Refractivity: 78.36 cm3 ; (11)Molar Volume: 250.1 cm3 ; (12)Polarizability: 31.06 ×10-24cm3 ; (13)Surface Tension: 40.4 dyne/cm ; (14) Density: 1.04 g/cm3 ; (15)Flash Point: 202 °C ; (16) Enthalpy of Vaporization: 66.28 kJ/mol ; (17)Boiling Point: 410.5 °C at 760 mmHg ; (18)Vapour Pressure: 6.01E-07 mmHg at 25°C

The Ropinirole used in the treatment of Parkinson's disease. Oral Ropinirole daily dose is 3 ~ 9mg for three times. If combined with levodopa, you should reduce levodopa by 20%. Aspirin should be withdrawn gradually about 1 week. Ropinirole must be baned from the serious kidney damage (creatinine clearance < 30ml/min) or liver injury patients. It also should be banned in pregnancy, lactation and women to be pregnant. And the one who is allergic to Ropinirole. 2-nitro-6-[2-(di-n-propylamino)ethyl]phenylacetic acid hydrochloride can be used to produce Ropinirole under ambient temperature in ethanol for 5 hour(s) with 5percent Pd/C as catalytic agent and. Yield is 78 % .

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You can still convert the following datas into molecular structure :
1. SMILES: O=C2Nc1cccc(c1C2)CCN(CCC)CCC
2. InChI: InChI=1/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)

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4.2 Toxicity
Organic Compound; Amine; Amide; Drug; Central Nervous System Agent; Antiparkinson Agent; Antidyskinetic; Dopamine Agonist; Metabolite; Synthetic Compound
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if 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

8. Other Information
8.0 Uses
Antiparkinsonian (D2receptor agonist).
8.1 Brand name
Requip (GlaxoSmithKline).
8.2 Synthesis Reference(s)
Journal of Medicinal Chemistry, 28, p. 1533, 1985 DOI: 10.1021/jm00148a028
8.3 Clinical Use

Anti-Parkinson agent
Restless legs syndrome (RLS)
8.4 Drug interactions
Potentially hazardous interactions with other drugs
Antipsychotics: antagonism of anti-Parkinsonian effect - avoid.
Metoclopramide: antagonism of anti-Parkinsonian effect - avoid.
Oestrogens: concentration increased.
8.5 Metabolism
Ropinirole is hepatically metabolised by the cytochrome P450 enzyme, CYP1A2, and excreted in the urine as inactive metabolites.
9. Computational chemical data
  • Molecular Weight: 260.37g/mol
  • Molecular Formula: C16H24N2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 260.188863393
  • Monoisotopic Mass: 260.188863393
  • Complexity: 287
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 32.3
  • Heavy Atom Count: 19
  • 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: AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAQAAAADAjBmAQywIPAAACIAiVSUACCAAAhAgAIiAEIZIgIIDLAlZGEIAhglADIyAcciICOgAAAQAASAAAAAACAACQAAAAAAAAAAA==
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11. Realated Product Infomation