Ethyl-5-methyl-1H-pyrazol-3-carboxylat
Ethyl 5-methyl-1H-pyrazole-3-carboxylate
Grundinformationen
- CAS
4027-57-0- Standard-SMILES
CCOC(=O)c1cc(C)[nH]n1- InChIKey
BOTXQJAHRCGJEG-UHFFFAOYSA-N- Summenformel
- C7H10N2O2
- Durchschnittliche Molmasse
- 154,17 g/mol
- Monoisotopische Masse
- 154,07422757
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 5-methyl-1H-pyrazole-3-carboxylate
- IUPAC
- ethyl 5-methyl-1H-pyrazole-3-carboxylate
- Lokaler Name
- Ethyl-5-methyl-1H-pyrazol-3-carboxylat
- Englischer Name
- Ethyl 3-methyl-1H-pyrazole-5-carboxylate
- Summenformel
- C7H10N2O2
- Molmasse
- 154.17
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
4027-57-0- PubChem CID
- 77645
- DTXSID
DTXSID50193259- ChEMBL
CHEMBL4635398- UNII
- 55U2A7EN9X
- EC Number
- 223-702-0
- Nikkaji
- J217.843E、J479.011A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 55 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 149
Physikochemische Eigenschaften
- Schmelzpunkt
- 80 · 80-84 °C (lit.)
- Siedepunkt
- 299.1 · 299.1±20.0 °C(Predicted)
- Dichte
- 1.171 · 1.171±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- powder to crystal
- pka
- 11.6 · 11.60±0.10(Predicted)
- Farbe
- White to Light yellow
- BRN
- 4192 · 4192
- InChI
- InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-5(2)8-9-6/h4H,3H2,1-2H3,(H,8,9)
- InChIKey
- BOTXQJAHRCGJEG-UHFFFAOYSA-N
- SMILES
- N1C(C)=CC(C(OCC)=O)=N1
- CAS Datenbank
- 4027 · 4027-57-0(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · 3(5)-methyl-5(3)-ethoxycarbonylpyrazole(4027-57-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (75%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.;There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).;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
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29331990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Anwendungen
VerwendenEthyl 3-Methyl-5-pyrazolecarboxylate is a useful synthetic intermediate. It is used to prepare tetrahydroisoquinoline amide substituted Ph pyrazoles as selective Bcl-2 inhibitors. It is also studies as a hypolipidemic agent.
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