2-(1H-Pyrrol-1-yl)anilin

2-(1H-pyrrol-1-yl)aniline

HCID 80123CAS 6025-60-1

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Grundinformationen

Standard-SMILES: Nc1ccccc1-n1cccc1
InChIKey: GDMZHPUPLWQIBD-UHFFFAOYSA-N
Summenformel: C10H10N2
Durchschnittliche Molmasse: 158,2 g/mol
Monoisotopische Masse: 158,08439832

Namen und Bezeichner

Bevorzugter Name: 2-(1H-pyrrol-1-yl)aniline
IUPAC: 2-pyrrol-1-ylaniline
Lokaler Name: 2-(1H-Pyrrol-1-yl)anilin
Englischer Name: 1-(2-Aminophenyl)pyrrole
Summenformel: C10H10N2
Molmasse: 158.2

Namen und Synonyme

2-(1H-Pyrrol-1-yl)anilineEINECS 227-884-2DTXSID90208997NSC 130753RefChem:451528DTXCID40131488227-884-26025-60-11-(2-Aminophenyl)pyrrole2-pyrrol-1-ylaniline[2-(1H-pyrrol-1-yl)phenyl]amineN-(2-Aminophenyl)pyrrole

Weitere Namen anzeigen

(2-pyrrol-1-ylphenyl)amine1-(o-Aminophenyl)-1H-pyrrole2-(1H-Pyrrol-1-yl)benzenamine1-(2-AMINOPHENYL)PYRROLE, 98+%

MFCD000053441-(2-Aminophenyl)-1H-pyrroleBenzenamine, 2-(1H-pyrrol-1-yl)-2-(1-pyrrolyl)anilineNSC130753NSC-1307531-(2'-Aminophenyl)pyrroleMLS000833745

Datenbank-Bezeichner

CAS: 6025-60-1
PubChem CID: 80123
DTXSID: DTXSID90208997
ChEMBL: CHEMBL1463101
UNII: K5T4GB3PMR
EC Number: 227-884-2
Nikkaji: J223.956F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 31 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 141

Experimentelle und physikochemische Eigenschaften

Solubility14.5 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 96 · 96-98 °C(lit.)
Siedepunkt: 273.29 °C · 273.29°C (rough estimate)
Dichte: 1.1192 · 1.1192 (rough estimate)
Brechungsindex: 1.6392 · 1.6392 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 2.09 · 2.09±0.10(Predicted)
Wasserlöslichkeit: Insoluble in water.
BRN: 1307631 · 1307631
InChI: 1S/C10H10N2/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,11H2
InChIKey: GDMZHPUPLWQIBD-UHFFFAOYSA-N
SMILES: Nc1ccccc1-n2cccc2
CAS Datenbank: 6025 · 6025-60-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29339980
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-(2-Aminophenyl)pyrrole is used in the synthesis of 4-substituted pyrrolo[1,2-a]quinoxaline derivatives. It participates in Pt(IV)-catalyzed hydroamination triggered cyclization reaction to yield fused pyrrolo [1,2-a] quinoxalines. It is also used as primary and secondary intermediates. They act as antileishmanial agents.