4-bromo-1H-indazole

HCID 22352548

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Grundinformationen

CAS: 186407-74-9
Standard-SMILES: Brc1cccc2[nH]ncc12
InChIKey: KJIODOACRIRBPB-UHFFFAOYSA-N
Summenformel: C7H5BrN2
Durchschnittliche Molmasse: 197,03 g/mol
Monoisotopische Masse: 195,96361026

Namen und Bezeichner

Bevorzugter Name: 4-bromo-1H-indazole
IUPAC: 4-bromo-1H-indazole
Englischer Name: 4-Bromo-1H-indazole
Summenformel: C7H5BrN2
Molmasse: 197.03

Namen und Synonyme

4-bromo-1H-indazole186407-74-9DTXSID30625169RefChem:98011DTXCID20575922803-241-74-Bromoindazole1H-Indazole, 4-bromo-4-BROMO (1H)INDAZOLEMFCD056640014-Bromo(1H)indazole4-bromo-2H-indazole

Weitere Namen anzeigen

broMo-1H-indazole4-Bromoindazole >4-BroMo-1H-indazole, 97+%4-bromo-1H-indazole￡4-Bromoindazole

CHEMBL2463934-bromanyl-1H-indazole4-bromo-indazoleKX3GM9K3FXSCHEMBL155255SCHEMBL5581824-Bromo-1H-indazole, 95%orb2940507

Datenbank-Bezeichner

CAS: 186407-74-9
PubChem CID: 22352548
DTXSID: DTXSID30625169
ChEMBL: CHEMBL246393
UNII: KX3GM9K3FX
EC Number: 803-241-7
Nikkaji: J2.390.678C

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: 165 · 165-167°
Siedepunkt: 333.8 · 333.8±15.0 °C(Predicted)
Dichte: 1.77 · 1.770±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Ethanol
Aggregatzustand: Solid
pka: 12.78 · 12.78±0.40(Predicted)
Farbe: Off-white
InChI: InChI=1S/C7H5BrN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,(H,9,10)
InChIKey: KJIODOACRIRBPB-UHFFFAOYSA-N
SMILES: N1C2=C(C(Br)=CC=C2)C=N1
CAS Datenbank: 186407 · 186407-74-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (93.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (93.5%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 2933998090
risk_code: 25-36/37/38
hazard_code: Xi,T
safety_code: 26-45
hazard_class: IRRITANT
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Beschreibung4-Bromo-1H-indazole is a derivative indazole which has a heterocyclic structure made up of benzene and pyrazole rings. Indazoles are an important class of heterocyclic compounds with a wide range of application as biologic and pharmaceutic agents. Indazole derivatives have a wide range of biological activities. For instance, indazole derivatives show vasorelaxant and anti-aggregator activities by stimulating NO release and increasing cGMP levels. Recent medical research and development studies resulted in the production of indazole derivatives for the treatment of osteoporosis, inflammatory diseases and neurodegenerative disorders. 4-bromo-1H indazole molecule is a much stronger inhibitor of 6-bromo-1H indazole and 7-bromo-1H indazole. 4-Bromo-1H-indazole may be strong inhibitor candidate for LPO and that caution should be exercised when using medicines containing indazole derivatives[1].