1H-Indazole-3-carboxylic acid, 1-methyl-

HCID 689105CAS 50890-83-0

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Grundinformationen

Standard-SMILES: Cn1nc(C(=O)O)c2ccccc21
InChIKey: OVVDFORZEGKEJM-UHFFFAOYSA-N
Summenformel: C9H8N2O2
Durchschnittliche Molmasse: 176,17 g/mol
Monoisotopische Masse: 176,0585775

Namen und Bezeichner

Bevorzugter Name: 1H-Indazole-3-carboxylic acid, 1-methyl-
IUPAC: 1-methylindazole-3-carboxylic acid
Englischer Name: 1-Methylindazole-3-carboxylic acid
Summenformel: C9H8N2O2
Molmasse: 176.17

Namen und Synonyme

50890-83-01-methyl-1H-indazole-3-carboxylic acid1H-Indazole-3-carboxylic acid, 1-methyl-3-CARBOXY-1-METHYLINDAZOLEF9P5J2E2BURefChem:438536626-233-31-Methylindazole-3-carboxylic acidGranisetron EP impurity DMFCD002725691-Methylindazole-3-carboxylic Acid (Granisetron Impurity D)Granisetron Impurity 15

Weitere Namen anzeigen

Granisetron Related CoMpound DAKOS BB-99793-DicyclohexylureaTIMTEC-BB SBB000193N'-DicyclohexylureaN-methylindazolic acid1-Methyl-indazole-3-acid

N-Methyl-indazole-3-carboxylic acid1-Methyl-1H-indazole-3-carboxylicacid1-Methyl-indazole-3-carboxylic acidGranisetron impurity DGranisetron intermediateUNII-F9P5J2E2BUAQ-358/41297702SCHEMBL496589

Datenbank-Bezeichner

CAS: 50890-83-0
PubChem CID: 689105
DTXSID: DTXSID10351050
UNII: F9P5J2E2BU
EC Number: 626-233-3
Nikkaji: J2.852.557E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 220

Physikochemische Eigenschaften

Schmelzpunkt: 213 °C · 213 °C
Siedepunkt: 383.7 · 383.7±15.0 °C(Predicted)
Dichte: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 3.14 · 3.14±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Off White
Wasserlöslichkeit: Insoluble in water. Soluble in DMSO and Methanol.
Major Application: pharmaceutical (small molecule)
InChI: InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H,1H3,(H,12,13)
InChIKey: OVVDFORZEGKEJM-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C(C(O)=O)=N1
CAS Datenbank: 50890 · 50890-83-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (87%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 22-36-36/37/38
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36/37/39-22
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden1-Methylindazole-3-carboxylic acid is used as important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as a pharmaceutical adjuvant, Granisetron Impurity D.