tert-butyl 5-bromo-2,3-dihydro-1H-indole-1-carboxylate

HCID 21865438

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Grundinformationen

CAS: 261732-38-1
Standard-SMILES: CC(C)(C)OC(=O)N1CCc2cc(Br)ccc21
InChIKey: UOCVSZYBRMGQOL-UHFFFAOYSA-N
Summenformel: C13H16BrNO2
Durchschnittliche Molmasse: 298,18 g/mol
Monoisotopische Masse: 297,03644085

Namen und Bezeichner

Bevorzugter Name: tert-butyl 5-bromo-2,3-dihydro-1H-indole-1-carboxylate
IUPAC: tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
Englischer Name: tert-butyl 5-bromoindoline-1-carboxylate
Summenformel: C13H16BrNO2
Molmasse: 298.18

Namen und Synonyme

261732-38-1TERT-BUTYL 5-BROMO-2,3-DIHYDRO-1H-INDOLE-1-CARBOXYLATEDTXSID50619065RefChem:383660DTXCID50569819803-571-1tert-Butyl 5-bromoindoline-1-carboxylate1-BOC-5-bromoindolineN-BOC-5-BROMOINDOLINEMFCD080592805-BROMO-2,3-DIHYDRO-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER1H-INDOLE-1-CARBOXYLIC ACID, 5-BROMO-2,3-DIHYDRO-, 1,1-DIMETHYLETHYL ESTER

Weitere Namen anzeigen

EOS-608731-Boc-5-bromoindoline,97%ert-butyl 5-bromoindoline-1-carboxylatetert-Butyl 5-bromo-1H-indoline-1-carboxylate

5-Bromoindole-1-carboxylic Acid tert-Butyl Estertert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate1,1-Dimethylethyl 5-bromo-2,3-dihydro-1H-indole-1-carboxylate; 5-Bromo-1-(tert-butyloxycarbonyl)-2,3-dihydro-1H-indole; 5-Bromo-2,3-dihydroindole-1-carboxylic Acid 1,1-Dimethylethyl Ester1-Boc-5-bromo-indolineSCHEMBL7606431-Boc-5-bromoindoline, 97%SCHEMBL31014045UOCVSZYBRMGQOL-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 261732-38-1
PubChem CID: 21865438
DTXSID: DTXSID50619065
EC Number: 803-571-1
Nikkaji: J2.078.982D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 300

Physikochemische Eigenschaften

Schmelzpunkt: 126 · 126-128°C
Siedepunkt: 363 ℃ · 363℃
Dichte: 1.4 · 1.400
Flammpunkt: 173 ℃ · 173℃
storage temp.: 2 · 2-8°C
Aggregatzustand: Solid
pka: -0.02 · -0.02±0.20(Predicted)
Farbe: White
InChI: 1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3
InChIKey: UOCVSZYBRMGQOL-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)N1CCc2cc(Br)ccc12
CAS Datenbank: 261732 · 261732-38-1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (97.4%)

Sicherheitsdaten

wgk: 3
ridadr: UN2811 - class 6.1 - PG 3 - EHS - Toxic solids, organic, n.o.s., HI: all
hs_code: 2933998090
risk_code: 25-36/37/38-50/53
hazard_code: T,N
safety_code: 26-45-60-61
hazard_class: 6.1
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendentert-Butyl 5-bromoindoline-1-carboxylate is a brominated indoline derivative and a product of biocatalyzed halogenation of nucleobase analogs. It is used in the synthetic preparation of biologic ally active compounds such as selective human β3 adrenergic receptor agonists.