1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2(1H)-one

HCID 72208233CAS 1427587-32-3

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Grundinformationen

Standard-SMILES: CN1C(=O)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIKey: KBKLZANEYMGZGD-UHFFFAOYSA-N
Summenformel: C16H22BNO3
Durchschnittliche Molmasse: 287,2 g/mol

Namen und Bezeichner

Bevorzugter Name: 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2(1H)-one
IUPAC: 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-one
Englischer Name: CAS:1427587-32-3
Summenformel: C16H22BNO3
Molmasse: 287.16

Namen und Synonyme

1427587-32-31-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2(1H)-one1-METHYL-6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3,4-DIHYDROQUINOLIN-2-ONEMFCD231061221-Methyl-1,2,3,4-tetrahydroquinolin-2-one-6-boronic acid pinacol ester(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)boronic acid pinacol ester1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinolin-2-one1-Methyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-boronic Acid Pinacol Ester2(1H)-Quinolinone, 3,4-dihydro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-SCHEMBL14779871SCHEMBL29429774KBKLZANEYMGZGD-UHFFFAOYSA-N

Weitere Namen anzeigen

CAS:1427587-32-3

AKOS027250872PB38956SB20902NCGC00662750-01AS-33322SY117514DB-193532CS-0054857

Datenbank-Bezeichner

CAS: 1427587-32-3
PubChem CID: 72208233
EC Number: 139-191-1

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 38,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 21
Formalladung: 0
Komplexität: 421

Physikochemische Eigenschaften

Siedepunkt: 487.3 · 487.3±45.0 °C(Predicted)
Dichte: 1.12 · 1.12±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 0.65 · 0.65±0.20(Predicted)
InChI: InChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-8-13-11(10-12)6-9-14(19)18(13)5/h7-8,10H,6,9H2,1-5H3
InChIKey: KBKLZANEYMGZGD-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=C(B3OC(C)(C)C(C)(C)O3)C=C2)CCC1=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.