CAS 143322-57-0 (R)-5-Bromo-3-(1-methyl-2-pyrrolidinyl methyl)-1H-indole (HCID 11185464)

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Grundinformationen

CAS: 143322-57-0
Standard-SMILES: CN1CCC[C@@H]1Cc1c[nH]c2ccc(Br)cc12
InChIKey: JCXOJXALBTZEFE-GFCCVEGCSA-N
Summenformel: C14H17BrN2
Durchschnittliche Molmasse: 293,2 g/mol
Monoisotopische Masse: 292,05751

Namen und Bezeichner

Bevorzugter Name: (R)-5-Bromo-3-(1-methyl-2-pyrrolidinyl methyl)-1H-indole
IUPAC: 5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
Englischer Name: (R)-5-Bromo-3-((1-methylpyrrolidin-2-yl)methyl)-1H-indole
Summenformel: C14H17BrN2
Molmasse: 293.2

Namen und Synonyme

5-bromo-3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-1H-Indole(R)-5-bromo-3-(1-methyl-2-pyrrolidinyl methyl)-1H-indole5-Bromo-3-(((2R)-1-methyl-2-pyrrolidinyl)methyl)-1H-indoleRefChem:407349422-390-5143322-57-0(R)-5-Bromo-3-[(1-methyl-2-pyrrolidinyl)methyl]-1H-indole(R)-5-bromo-3-((1-methylpyrrolidin-2-yl)methyl)-1H-indoleEletriptan Impurity 9MFCD009129705-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole(R)-5-bromo-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indole

Weitere Namen anzeigen

5-Bromo EletriptanEletriptan Impurity BEletriptan intermediateEletriptan InterMediatesEletriptan intermediate 2Eletriptan Related Compound B5-broMo-3-[[(2R)-1-Methyl-2-pyrrolidinyl]Methyl]-(R)-5-Bromo-3-((1-Methylpyrrolidin-2-Yl)-1H-Indole5-BROMO-3-(1-METHYL PYRROLIDIN-2-YL METHYL)-1H-INDOLE

XR1NS522CP5-bromo-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole5-Bromo-3-[1-methylpyrrolidin-2(R)-ylmethyl]-1H-indole1H-Indole, 5-bromo-3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-5-Bromo-3-(1-Methylpyrrolidin-2(R)-ylmethyl)-1H-Indole(R)-5-Bromo-3-(1-methyl-pyrrolidin-2-ylmethyl)-1H-indole(R)-5-Bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole1H-INDOLE, 5-BROMO-3-(((2R)-1-METHYL-2-PYRROLIDINYL)METHYL)-

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 19 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 271

Physikochemische Eigenschaften

Siedepunkt: 412.9 · 412.9±25.0 °C(Predicted)
Dichte: 1.418 · 1.418±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 16.28 · 16.28±0.30(Predicted)
Aggregatzustand: Solid
Farbe: Off-White to Dark Yellow
Major Application: pharmaceutical
InChI: InChI=1S/C14H17BrN2/c1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h4-5,8-9,12,16H,2-3,6-7H2,1H3/t12-/m1/s1
InChIKey: JCXOJXALBTZEFE-GFCCVEGCSA-N
SMILES: N1C2=C(C=C(Br)C=C2)C(C[C@H]2CCCN2C)=C1
CAS Datenbank: 143322 · 143322-57-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]；H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H332: Harmful if inhaled [Warning Acute toxicity, inhalation]；H361f ***: Suspected of damaging fertility [Warning Reproductive toxicity]；H372 **: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]；H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P203, P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P318, P319, P321, P330, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Danger

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 10-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30785；Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8492

Hazard Classes and Categories · 3 Einträge

Acute Tox. 4 (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (90.9%)；Acute Tox. 4 (100%)；Repr. 2 (100%)；STOT SE 1 (90.9%)；STOT RE 1 (100%)；Aquatic Acute 1 (12.1%)；Aquatic Chronic 1 (100%)

Reproductive toxicity - category 2；Specific target organ toxicity (repeated exposure) - category 1；Acute toxicity - category 4；Acute toxicity - category 4；Hazardous to the aquatic environment (acute) - category 1；Hazardous to the aquatic environment (chronic) - category 1；Skin sensitisation - category 1

Repr. 2；Acute Tox. 4 *；Acute Tox. 4 *；STOT RE 1；Skin Sens. 1；Aquatic Acute 1；Aquatic Chronic 1

Regulatorische Informationen

Chemie und Industrie

Anwendungen

Verwenden5-Bromo Eletriptan is an impurity of Eletriptan (E505000), which is A serotonin 5-HTIB/ID receptor agonist, used for the treatment of migraine headaches.