7-Bromo-1H-indazole

HCID 20323899

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Grundinformationen

CAS: 53857-58-2
Standard-SMILES: Brc1cccc2cn[nH]c12
InChIKey: KMHHWCPTROQUFM-UHFFFAOYSA-N
Summenformel: C7H5BrN2
Durchschnittliche Molmasse: 197,03 g/mol
Monoisotopische Masse: 195,96361

Namen und Bezeichner

Bevorzugter Name: 7-Bromo-1H-indazole
IUPAC: 7-bromo-1H-indazole
Englischer Name: 7-Bromo-1H-indazole
Summenformel: C7H5BrN2
Molmasse: 197.03

Namen und Synonyme

7-bromo-1H-indazole53857-58-2RefChem:105865640-934-17-Bromo-2H-indazole7-Bromoindazole845751-59-9MFCD07371564MFCD23134611CHEMBL439566SCHEMBL1855857DTXSID40968630

Weitere Namen anzeigen

T56 BMNJ IE7-Bromo-1H-indazole 97%Ethanol,2-[[(9-methoxyphenyl)methyl]amino]-4-amino-3-(3,4,9-trimethoxyphenyl)butanoicacid

BDBM50209239PD183079EN300-1217141H-Indazole, 7-bromo-BCP001081H-IndazA9150377-Bromo-1H-indazole, 97%

Datenbank-Bezeichner

CAS: 53857-58-2
PubChem CID: 20323899
DTXSID: DTXSID40968630
ChEMBL: CHEMBL439566
EC Number: 640-934-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 129

Physikochemische Eigenschaften

Schmelzpunkt: 126 · 126-130 °C
Siedepunkt: 333.8 · 333.8±15.0 °C(Predicted)
Dichte: 1.77 · 1.770±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder
pka: 11.82 · 11.82±0.40(Predicted)
Farbe: Yellow
InChI: 1S/C7H5BrN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)
InChIKey: KMHHWCPTROQUFM-UHFFFAOYSA-N
SMILES: Brc1cccc2cn[nH]c12

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (13.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 45 reports by companies from 4 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 CategoriesAcute Tox. 4 (88.9%)；Skin Irrit. 2 (13.3%)；Eye Irrit. 2A (13.3%)；STOT SE 3 (13.3%)

Sicherheitsdaten

wgk: 3
hs_code: 2933998090
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden7-Bromo-1H-indazole serves as a starting material for the synthesis of 1H-indazole-7-carboxylic acid via lithiation followed by carbon dioxide addition[4]. The compound acts as an inhibitor of human serum paraoxonase 1 (hPON1) activity in vitro, with molecular docking studies assessing its binding mechanisms within the enzyme's active site[5].