Grundinformationen
- Standard-SMILES
Cn1ncc2c1CCCC2=O- InChIKey
PWZFWKUHDMFIAL-UHFFFAOYSA-N- Summenformel
- C8H10N2O
- Durchschnittliche Molmasse
- 150,18 g/mol
- Monoisotopische Masse
- 150,07931294
Namen und Bezeichner
- Bevorzugter Name
- 1-Methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
- IUPAC
- 1-methyl-6,7-dihydro-5H-indazol-4-one
- Englischer Name
- 1-methyl-6,7-dihydro-1H-indazol-4(5H)-one
- Summenformel
- C8H10N2O
- Molmasse
- 150.18
Namen und Synonyme
85302-16-51-methyl-1,5,6,7-tetrahydro-4H-indazol-4-oneDTXSID80377565RefChem:231438DTXCID403285931-Methyl-6,7-dihydro-1H-indazol-4(5H)-one1-Methyl-1,5,6,7-tetrahydroindazol-4-one1-methyl-6,7-dihydro-5H-indazol-4-oneMFCD009304891-methyl-4,5,6,7-tetrahydro-1H-indazol-4-one1,5,6,7-tetrahydro-1-methyl-4H-Indazol-4-oneKinome_3369
Weitere Namen anzeigen
6,7-dihydro-1-methyl-1H-indazol-4(5H)-one4H-Indazol-4-one, 1,5,6,7-tetrahydro-1-methyl-
SCHEMBL1986758CHEMBL1981107PWZFWKUHDMFIAL-UHFFFAOYSA-NKDA30216AKOS00032044310N-510SSY168489DB-076321
Datenbank-Bezeichner
- CAS
85302-16-5- PubChem CID
- 2765796
- DTXSID
DTXSID80377565- ChEMBL
CHEMBL1981107- EC Number
- 880-905-2
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 34,9 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 181
Physikochemische Eigenschaften
- Schmelzpunkt
- 94 · 94-99 °C
- Siedepunkt
- 296.1 · 296.1±9.0 °C(Predicted)
- Dichte
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Aggregatzustand
- solid
- pka
- 0.35 · 0.35±0.20(Predicted)
- InChI
- 1S/C8H10N2O/c1-10-7-3-2-4-8(11)6(7)5-9-10/h5H,2-4H2,1H3
- InChIKey
- PWZFWKUHDMFIAL-UHFFFAOYSA-N
- SMILES
- Cn1ncc2C(=O)CCCc12
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2933998090
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
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