2-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid

HCID 254428CAS 121073-74-3

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Grundinformationen

Standard-SMILES: O=C(O)Cc1cc(=O)[nH][nH]c1=O
InChIKey: MIXPCRZDRIRXJD-UHFFFAOYSA-N
Summenformel: C6H6N2O4
Durchschnittliche Molmasse: 170,12 g/mol
Monoisotopische Masse: 170,03275667

Namen und Bezeichner

Bevorzugter Name: 2-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid
IUPAC: 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetic acid
Englischer Name: (3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid
Summenformel: C6H6N2O4
Molmasse: 170.12

Namen und Synonyme

2-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acidRefChem:454790851-170-5121073-74-3(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetic acid(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-acetic acidMFCD002971212-(6-Hydroxy-3-oxo-2,3-dihydropyridazin-4-yl)acetic acid(3,6-Dioxo-1,2,3,6-tetrahydro-4-pyridazinyl)acetic acidNSC78800SCHEMBL1525313

Weitere Namen anzeigen

NSC 78800ALINDA 98045TIMTEC-BB SBB0143372-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)1,2,3,6-Tetrahydro-3,6-dioxo-4-pyridazineacetic acid4-Pyridazineacetic acid, 2,3-dihydro-6-hydroxy-3-oxo-(6-Hydroxy-3-oxo-2,3-dihydropyridazin-4-yl)acetic acid

SCHEMBL2767743DTXSID90291869MIXPCRZDRIRXJD-UHFFFAOYSA-NWEA07374NSC-78800SBB014337STK689818AKOS005136089

Datenbank-Bezeichner

CAS: 121073-74-3
PubChem CID: 254428
DTXSID: DTXSID90291869
EC Number: 851-170-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,5
Polarare Oberfläche (TPSA): 95,5 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 281

Physikochemische Eigenschaften

Schmelzpunkt: 278 · 278-281℃ (Decomposition)
Aggregatzustand: solid
InChI: 1S/C6H6N2O4/c9-4-1-3(2-5(10)11)6(12)8-7-4/h1H,2H2,(H,7,9)(H,8,12)(H,10,11)
InChIKey: MIXPCRZDRIRXJD-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CC(=O)NNC1=O

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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.