1H-Indazole-4-boronic acid

HCID 44118310CAS 1023595-17-6

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Grundinformationen

Standard-SMILES: OB(O)c1cccc2[nH]ncc12
InChIKey: BGZZJZIZRARGGZ-UHFFFAOYSA-N
Summenformel: C7H7BN2O2
Durchschnittliche Molmasse: 161,96 g/mol
Monoisotopische Masse: 162,0600576

Namen und Bezeichner

Bevorzugter Name: 1H-Indazole-4-boronic acid
IUPAC: 1H-indazol-4-ylboronic acid
Englischer Name: Indazole-4-boronic acid, hydrochloride
Summenformel: C7H7BN2O2
Molmasse: 161.95

Namen und Synonyme

1H-Indazole-4-boronic acidRefChem:438538687-280-31023595-17-6(1H-Indazol-4-yl)boronic acid1H-indazol-4-ylboronic acidIndazole-4-boronic acid1H-INDAZOL-4-YL-4-BORONIC ACIDMFCD09878901BORONIC ACID, B-1H-INDAZOL-4-YL-1H-Indazole-4-boronic acid;1H-indazole-4-boronic acid1H-Indazol-4-boronic acid

Weitere Namen anzeigen

4-Borono-1H-indazoleIndazole-4-boronicaci1H-indazole-4-boronic aci...B-1H-Indazol-4-ylboronic acid1H-indazol-4-yl-4-ylboronic acid

SCHEMBL87679(1H-Indazol-4-yl)boronicacidSCHEMBL29370496DTXSID50656834BGZZJZIZRARGGZ-UHFFFAOYSA-NCS-D0846AKOS005258550HM-0021

Datenbank-Bezeichner

CAS: 1023595-17-6
PubChem CID: 44118310
DTXSID: DTXSID50656834
EC Number: 687-280-3

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 69,1 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Schmelzpunkt: 173 · 173-177°C
Siedepunkt: 457 · 457.0±37.0 °C(Predicted)
Dichte: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: Crystalline Powder
pka: 7.92 · 7.92±0.30(Predicted)
Farbe: White to tan
InChI: 1S/C7H7BN2O2.ClH/c11-8(12)6-2-1-3-7-5(6)4-9-10-7;/h1-4,11-12H,(H,9,10);1H
InChIKey: PAILGUQNESDYLX-UHFFFAOYSA-N
SMILES: Cl.OB(O)c1cccc2[nH]ncc12

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-22
hazard_code: Xi
safety_code: 26-36-36/37/39-22
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenReactant for:Preparation of trisubstituted pyrimidines as phosphatidylinositol 3-kinase inhibitorsPreparation of bisphosphonate inhibitors of human farnesyl pyrophosphate synthase