1H-Indazole-6-boronic acid

HCID 24728617

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Grundinformationen

CAS: 885068-10-0
Standard-SMILES: OB(O)c1ccc2cn[nH]c2c1
InChIKey: ZKNLCHWRWRYPGG-UHFFFAOYSA-N
Summenformel: C7H7BN2O2
Durchschnittliche Molmasse: 161,96 g/mol
Monoisotopische Masse: 162,06005786

Namen und Bezeichner

Bevorzugter Name: 1H-Indazole-6-boronic acid
IUPAC: 1H-indazol-6-ylboronic acid
Englischer Name: 6-Indazolyboronic acid
Summenformel: C7H7BN2O2
Molmasse: 161.95

Namen und Synonyme

1H-Indazole-6-boronic acidRefChem:438546687-324-1885068-10-01H-Indazol-6-yl-6-boronic acid6-Indazolyboronic acid(1H-indazol-6-yl)boronic acid1H-indazol-6-ylboronic acidIndazole-6-boronic acidMFCD04972419(2H-indazol-6-yl)boronic acidSY006379

Weitere Namen anzeigen

6-Borono-1H-indazole6-INDAZOLYLBORONIC ACID6-(1H)INDAZOLE BORONIC ACIDB-1H-indazol-6-yl-boronic acidBoronic acid, B-1H-indazol-6-yl-

CS-00060951H-Indazole-6-boronic acid;6-Indazolyboronic acidBoronic acid, 1H-indazol-6-yl-1H-Indazole-6-boronicacid1H-indazol-6-yl-6-boronicacid6-Indazolboronic acidFT-0648262SCHEMBL2241556

Datenbank-Bezeichner

CAS: 885068-10-0
PubChem CID: 24728617
DTXSID: DTXSID80646440
EC Number: 687-324-1
Nikkaji: J3.445.499J

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: 112 · 112-117°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
pka: 8.15 · 8.15±0.30(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to off-white
InChI: InChI=1S/C7H7BN2O2/c11-8(12)6-2-1-5-4-9-10-7(5)3-6/h1-4,11-12H,(H,9,10)
InChIKey: ZKNLCHWRWRYPGG-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(B(O)O)=C2)C=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339980
risk_code: 22
hazard_code: Xn
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for preparation of:Bicyclic hydroxyphenylmethanone derivatives as hydroxysteroid dehydrogenase inhibitorsBisphosphonate inhibitors of human farnesyl pyrophosphate synthaseIndazolyl benzoimidazoles as PKC-ζ inhibitorsPyrazolopyrimidinamine derivatives and their tyrosine and phosphinositide kinase inhibitory activity