Methyl 1-methyl-1H-indazole-3-carboxylate

HCID 13900574CAS 109216-60-6

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Grundinformationen

Standard-SMILES: COC(=O)c1nn(C)c2ccccc12
InChIKey: MTCWFNXKOCOIJV-UHFFFAOYSA-N
Summenformel: C10H10N2O2
Durchschnittliche Molmasse: 190,2 g/mol
Monoisotopische Masse: 190,07422756

Namen und Bezeichner

Bevorzugter Name: Methyl 1-methyl-1H-indazole-3-carboxylate
IUPAC: methyl 1-methylindazole-3-carboxylate
Englischer Name: Methyl 1-methyl-3-indazolecarboxylate
Summenformel: C10H10N2O2
Molmasse: 190.2

Namen und Synonyme

Methyl 1-methyl-1H-indazole-3-carboxylate109216-60-6DTXSID80552092RefChem:353355DTXCID80502875methyl 1-methylindazole-3-carboxylateMFCD03840643METHYL 1-METHYL-3-INDAZOLECARBOXYLATE1-METHYL-INDAZOLE-3-CARBOXYLIC METHYL ESTER1H-INDAZOLE-3-CARBOXYLIC ACID, 1-METHYL-, METHYL ESTERGranisetron Impurity 25Methyl-d3 1-Methyl-d3-1H-indazole-3-carboxylate

Weitere Namen anzeigen

Indisetron Impurity 10Methyl 1-methylindozole-3-carboxylateMETHYL-N-METHYL-INDOZOLE-3-CARBOXYLATEMETHYL-N-METHYL-INDAZOLE-3-CARBOXYLATEMethyl 1-methyl-1H-indazol-3-carboxylatemethyl 1-methyl-1H-indazole-3-carboxylate - [M9330]

SCHEMBL1563104SCHEMBL31302274MTCWFNXKOCOIJV-UHFFFAOYSA-N1-METHYL-1H-INDAZOLE-3-CARBOXYLIC ACID METHYL ESTERJEA21660Methyl-1-methylindazole-3-carboxylateAKOS006276726AB16482

Datenbank-Bezeichner

CAS: 109216-60-6
PubChem CID: 13900574
DTXSID: DTXSID80552092
EC Number: 995-373-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 44,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 232

Physikochemische Eigenschaften

Schmelzpunkt: 75 · 75-77 °C(Solv: benzene (71-43-2))
Siedepunkt: 313.1 · 313.1±15.0 °C(Predicted)
Dichte: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
Löslichkeit: Chloroform (Sparingly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: -0.9 · -0.90±0.50(Predicted)
Farbe: White to Off-White
InChI: InChI=1S/C10H10N2O2/c1-12-8-6-4-3-5-7(8)9(11-12)10(13)14-2/h3-6H,1-2H3
InChIKey: MTCWFNXKOCOIJV-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C(C(OC)=O)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.