CAS 6494-19-5 3-Methyl-6-nitro-1H-indazole (HCID 10921054)

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Grundinformationen

CAS: 6494-19-5
Standard-SMILES: Cc1[nH]nc2cc([N+](=O)[O-])ccc12
InChIKey: FUNWSYKLFDLUIZ-UHFFFAOYSA-N
Summenformel: C8H7N3O2
Durchschnittliche Molmasse: 177,163 g/mol
Monoisotopische Masse: 177,05382646

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-6-nitro-1H-indazole
IUPAC: 3-Methyl-6-nitro-2H-indazole
Englischer Name: 3-Methyl-6-nitroindazole
Summenformel: C8H7N3O2
Molmasse: 177.16

Namen und Synonyme

3-Methyl-6-Nitro-1h-Indole-6-nitro-1H-indazoL3-Methyl-6-Nitro-1H-Pazopanib Impurity 493-Methyl-6-nitroindole6-Nitro-3-Methylindazole3-Methyl-6-nitroindazole3-Methyl-6-nitroindazole>3-Methyl-6-nitro-2H-indazole3-METHYL-6-NIFRO-1H-INDAZOLE

Datenbank-Bezeichner

CAS: 6494-19-5
PubChem CID: 10921054
DTXSID: DTXSID30448355
EC Number: 613-731-0
Nikkaji: J1.156.167E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 74,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 216

Physikochemische Eigenschaften

Schmelzpunkt: 187 · 187-188°C
Siedepunkt: 384.9 · 384.9±22.0 °C(Predicted)
Dichte: 1.437 · 1.437
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 11.47 · 11.47±0.40(Predicted)
Farbe: Beige to Dark Yellow
InChI: InChI=1S/C8H7N3O2/c1-5-7-3-2-6(11(12)13)4-8(7)10-9-5/h2-4H,1H3,(H,9,10)
InChIKey: FUNWSYKLFDLUIZ-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC([N+]([O-])=O)=C2)C(C)=N1
CAS Datenbank: 6494 · 6494-19-5

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312+H332 (66.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (33.3%): 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, P317, 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 3 reports by companies from 2 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 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (33.3%)

Sicherheitsdaten

hs_code: 29339900
risk_code: 20/21/22
safety_code: 24/25-36/37

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung3-Methyl-6-nitroindazole is an important organic reagent or pharmaceutical intermediate compound used in the preparation of key intermediates of pazopanib. In experimental studies, it is mostly used for solubility determination, correlation and molecular interaction analysis studies in different pure and mixed solvents. The results showed that in the temperature range of (278.15 ~ 328.15)K, the molar fraction solubility of 3-Methyl-6-nitroindazole increased with increasing temperature in both pure and mixed solvent systems, and was maximum in pure N, N-dimethylformamide and minimum in water.

Verwenden3-Methyl-6-nitroindazole a reactant used in the preparation of Pazopanib (P210925), an oral angiogenesis inhibitor targeting VEGFR and PDGFR.