Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate

HCID 348622

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Grundinformationen

CAS: 25947-13-1
Standard-SMILES: CCOC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIKey: XBIOFKSFKYRIIX-UHFFFAOYSA-N
Summenformel: C12H12N2O3
Durchschnittliche Molmasse: 232,23 g/mol
Monoisotopische Masse: 232,08479224

Namen und Bezeichner

Bevorzugter Name: Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
IUPAC: ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
Englischer Name: (4-OXO-3,4-DIHYDRO-PHTHALAZIN-1-YL)-ACETIC ACID ETHYL ESTER
Summenformel: C12H12N2O3
Molmasse: 232.24

Namen und Synonyme

ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetateRefChem:593890667-216-025947-13-1ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate1-Phthalazineacetic acid, 3,4-dihydro-4-oxo-, ethyl esterethyl 2-(4-oxo-3H-phthalazin-1-yl)acetateMFCD00024142ethyl 4-oxo-3H-phthalazin-1-ylacetateethyl 3,4-dihydro-4-oxo-1-phthalazineacetateNSC408028Maybridge1_004816

Weitere Namen anzeigen

ethyl 2-(4-oxo-3H-phthalazin-1-yl)ethanoateETHYL (1,2-DIHYDRO-1-OXOPHTHALAZIN-4-YL)ACETATE2-(4-oxo-3H-phthalazin-1-yl)acetic acid ethyl ester2-(4-keto-3H-phthalazin-1-yl)acetic acid ethyl ester

Oprea1_569497MLS000686263orb2939640SCHEMBL5010738CHEMBL1400525SCHEMBL10744735SCHEMBL31745160HMS555C20

Datenbank-Bezeichner

CAS: 25947-13-1
PubChem CID: 348622
DTXSID: DTXSID30324943
ChEMBL: CHEMBL1400525
EC Number: 667-216-0
Nikkaji: J1.640.230C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 67,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 352

Physikochemische Eigenschaften

Schmelzpunkt: 177 · 177-179 °C
Dichte: 1.3 · 1.30±0.1 g/cm3(Predicted)
pka: 11.87 · 11.87±0.40(Predicted)

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 67 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.