1,4,5,6-Tetrahydro-6-oxo-3-pyridazinecarboxylic acid

HCID 99621CAS 27372-38-9

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Grundinformationen

Standard-SMILES: O=C1CCC(C(=O)O)=NN1
InChIKey: VUADWGRLHPTYPI-UHFFFAOYSA-N
Summenformel: C5H6N2O3
Durchschnittliche Molmasse: 142,11 g/mol
Monoisotopische Masse: 142,03784205

Überblick

structure

Namen und Bezeichner

Bevorzugter Name: 1,4,5,6-Tetrahydro-6-oxo-3-pyridazinecarboxylic acid
IUPAC: 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylic acid
Englischer Name: 6-OXO-1,4,5,6-TETRAHYDROPYRIDAZIN-3-CARBOXYLIC ACID
Summenformel: C5H6N2O3
Molmasse: 142.11

Namen und Synonyme

27372-38-96-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid3-Pyridazinecarboxylic acid, 1,4,5,6-tetrahydro-6-oxo-1,4,5,6-Tetrahydro-6-oxo-3-pyridazinecarboxylic acidOT09ZTP07ENSC-251543DTXSID60181809RefChem:72966DTXCID50104300636-680-66-oxo-4,5-dihydro-1H-pyridazine-3-carboxylic acid1,4,5,6-Tetrahydro-6-Oxopyridazine-3-Carboxylic Acid

Weitere Namen anzeigen

AKOS BBS-00006915OTAVA-BB BB70204101496-Carboxy-4,5-dihydropyridazin-3(2H)-one3-Carboxy-6-oxo-1,4,5,6-tetrahydropyridazine6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate6-OXO-4,5-DIHYDRO-PYRIDAZINE-3-CARBOXYLIC ACID6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylicaci6-keto-4,5-dihydro-1H-pyridazine-3-carboxylic acid

MFCD00052030UNII-OT09ZTP07E6-Oxo-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acidNSC251543NSC 251543HMS1645J206-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxylic acid6-Oxo-1,4,5,6-tetrahydropyridazin-3-carboxylic acid

Datenbank-Bezeichner

CAS: 27372-38-9
PubChem CID: 99621
DTXSID: DTXSID60181809
UNII: OT09ZTP07E
EC Number: 636-680-6
Nikkaji: J398.233E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,1
Polarare Oberfläche (TPSA): 78,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 209

Physikochemische Eigenschaften

Schmelzpunkt: 196 · 196-198°C
Dichte: 1.65 · 1.65±0.1 g/cm3 (20 ºC 760 Torr)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: -2.06 · -2.06±0.20(Predicted)
Farbe: White to Light yellow
CAS Datenbank: 27372 · 27372-38-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.