2-Acetamidopyridine-5-boronic acid pinacol ester

HCID 17750202CAS 904326-87-0

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Grundinformationen

Standard-SMILES: CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChIKey: YCWPTBAHVWJMEY-UHFFFAOYSA-N
Summenformel: C13H19BN2O3
Durchschnittliche Molmasse: 262,11 g/mol
Monoisotopische Masse: 262,14887287

Namen und Bezeichner

Bevorzugter Name: 2-Acetamidopyridine-5-boronic acid pinacol ester
IUPAC: N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
Englischer Name: 2-ACETAMIDOPYRIDINE-5-BORONIC ACID PINACOL ESTER, 97%
Summenformel: C13H19BN2O3
Molmasse: 262.11

Namen und Synonyme

2-Acetamidopyridine-5-boronic acid pinacol esterRefChem:462780625-425-4904326-87-0N-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)acetamideN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide2-ACETAMIDOPYRIDINE-5-BORONIC ACID, PINACOL ESTERMFCD08690229N-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]acetamideDTXSID10590346N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamideN-[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-acetamide

Weitere Namen anzeigen

2-Acetylamino-5-(4,4,5,5-tetramethyl-6-Acetamidopyridine-3-boronic acid pinacol ester[2-ACETAMIDOPYRIDINE-5-BORONIC ACID PINACOL ESTER, 97%][5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]acetamide2-ACETAMIDOPYRIDINE-5-BORONIC ACID PINACOL ESTER, 97% ISO 9001：2015 REACHAcetamide, N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3-hydroxy-2,3-dimethylbutan-2-yl hydrogen (6-acetamidopyridin-3-yl)boronate

N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamideMB064886-(ACETAMIDO)PYRIDINE-3-BORONIC ACID PINACOL ESTERBM618, 2-Acetamidopyridine-5-boronic acid pinacol ester, 904326-87-02-acetamidopyridine-5-boronic acid pinacol ester, 97%SCHEMBL1181203SCHEMBL30831522YCWPTBAHVWJMEY-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 904326-87-0
PubChem CID: 17750202
DTXSID: DTXSID10590346
EC Number: 625-425-4

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 60,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 19
Formalladung: 0
Komplexität: 344

Physikochemische Eigenschaften

Schmelzpunkt: 130 · 130-134 °C
Siedepunkt: 444.4 · 444.4±30.0 °C(Predicted)
Dichte: 1.11 · 1.11±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: 13.95 · 13.95±0.70(Predicted)
InChI: 1S/C13H19BN2O3/c1-9(17)16-11-7-6-10(8-15-11)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H,15,16,17)
InChIKey: YCWPTBAHVWJMEY-UHFFFAOYSA-N
SMILES: CC(=O)Nc1ccc(cn1)B2OC(C)(C)C(C)(C)O2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.