(1-methyl-1H-pyrazol-5-yl)boronic acid

HCID 11182610

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Grundinformationen

CAS: 720702-41-0
Standard-SMILES: Cn1nccc1B(O)O
InChIKey: MGNBKNBEZGLHNF-UHFFFAOYSA-N
Summenformel: C4H7BN2O2
Durchschnittliche Molmasse: 125,92 g/mol
Monoisotopische Masse: 126,06005786

Namen und Bezeichner

Bevorzugter Name: (1-methyl-1H-pyrazol-5-yl)boronic acid
IUPAC: (2-methylpyrazol-3-yl)boronic acid
Englischer Name: (1-Methyl-1H-pyrazol-5-yl)-boronic acid
Summenformel: C4H7BN2O2
Molmasse: 125.92

Namen und Synonyme

720702-41-0(1-methyl-1H-pyrazol-5-yl)boronic acidDTXSID90457847RefChem:204613DTXCID80408666690-697-3(1-Methyl-1H-pyrazol-5-yl)-boronic acid1-Methylpyrazole-5-boronic acid1-METHYL-1H-PYRAZOLE-5-BORONIC ACID(2-methylpyrazol-3-yl)boronic Acid1-METHYL-1H-PYRAZOL-5-YLBORONIC ACIDMFCD11053031

Weitere Namen anzeigen

-5-yL(1-Methyl-1H-pyrazol-5-yl...1-Methylpyrazole-5-boric acid,(2-methyl-3-pyrazolyl)boronic acid

Boronic acid, (1-methyl-1H-pyrazol-5-yl)-CS-D05451-Methyl-1H-pyrazol-5-yl-5-boronic acid1-Methyl-pyrazole-5-boronic acid(1-methyl-1H-pyraz2-METHYL-2H-PYRAZOLE-3-BORONIC ACIDSCHEMBL3232371-methyl pyrazole-5-boronic acid

Datenbank-Bezeichner

CAS: 720702-41-0
PubChem CID: 11182610
DTXSID: DTXSID90457847
EC Number: 690-697-3
Nikkaji: J3.563.361H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 58,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 101

Physikochemische Eigenschaften

Siedepunkt: 323 · 323.0±34.0 °C(Predicted)
Dichte: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 8 · 8.00±0.58(Predicted)
InChI: InChI=1S/C4H7BN2O2/c1-7-4(5(8)9)2-3-6-7/h2-3,8-9H,1H3
InChIKey: MGNBKNBEZGLHNF-UHFFFAOYSA-N
SMILES: B(C1N(C)N=CC=1)(O)O

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 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 2933199090
risk_code: 36
safety_code: 26

Chemie und Industrie

Anwendungen

Verwenden1-Methyl-1H-pyrazole-5-boronic Acid acts as a reagent for the design, synthesis and evaluation of novel porcupine inhibitors featuring a fused 3-ring system based on ‘reversed’ amide scaffold.