N-Carbethoxyphthalimide (HCID 31187)

Namen und Bezeichner

Bevorzugter Name: N-Carbethoxyphthalimide
IUPAC: ethyl 1,3-dioxoisoindole-2-carboxylate
Lokaler Name: Ethyl-1,3-dihydro-1,3-dioxo-2H-isoindol-2-carboxylat
Englischer Name: N-Carbethoxyphthalimide
Summenformel: C11H9NO4
Molmasse: 219.19

Namen und Synonyme

N-CARBETHOXYPHTHALIMIDE22509-74-6N-CarboethoxyphthalimideN-(Ethoxycarbonyl)phthalimideEthyl N-phthaloylcarbamatePhthalimide-N-carbethoxy2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl esterethyl 1,3-dioxoisoindoline-2-carboxylateN-Karbetoksi-ftalimidNSC 765762-Isoindolinecarboxylic acid, 1,3-dioxo-, ethyl esterDGO9NPX8LS

Weitere Namen anzeigen

CPIN-ETHOXYCARBONYLPHTHALIMIDEECPTADIN-010NEFKEN'S REAGENTN-CarbethoxyphthaL

N-Karbetoksi-ftalimid [Yugoslavian]EINECS 245-048-5BRN 0196340AI3-52139NEFKENS' REAGENTEthyl 1,3-dioxo-1,3-dihydro-2H-isoindole-2-carboxylateethyl 1,3-dioxo-2,3-dihydro-1H-isoindole-2-carboxylateNSC-76576

Datenbank-Bezeichner

CAS: 22509-74-6
PubChem CID: 31187
DTXSID: DTXSID7066805
UNII: DGO9NPX8LS
EC Number: 245-048-5
Nikkaji: J26.042H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 63,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 315

Experimentelle und physikochemische Eigenschaften

Vapor Pressure0.00000002 [mmHg]

Physical DescriptionLumps or powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 90 · 90-92 °C(lit.)
Siedepunkt: 360 °C · 360°C (rough estimate)
Dichte: 1.3219 · 1.3219 (rough estimate)
Dampfdruck: 0.003 · 0.003-0.006Pa at 20-25℃
Brechungsindex: 1.495 · 1.4950 (estimate)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder
pka: -3.02 · -3.02±0.20(Predicted)
Farbe: White
Wasserlöslichkeit: insoluble
BRN: 196340 · 196340
InChI: 1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3
InChIKey: VRHAQNTWKSVEEC-UHFFFAOYSA-N
SMILES: CCOC(=O)N1C(=O)c2ccccc2C1=O
LogP: 1.1 at · 1.1 at 20℃ and pH6.6-6.9
CAS Datenbank: 22509 · 22509-74-6(CAS DataBase Reference)
NIST chemische Informationen: 2 H-isoindole-2-carboxylic · 2H-isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester(22509-74-6)
EPA chemische Informationen: 2 H-Isoindole-2-carboxylic · 2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester (22509-74-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H315 (91.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (86.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (86.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P261, P264, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 36 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Regulatory Information · 2 Einträge

Status: Active Update: 23-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19227

2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Phthalimide.

Hazard Classes and CategoriesSkin Irrit. 2 (91.7%)；Skin Sens. 1B (86.1%)；Eye Dam. 1 (86.1%)

Regulatorische Informationen

Regulatory Information · 2 Einträge

Status: Active Update: 23-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19227

2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

F: 10
wgk: 3
tsca: TSCA listed
hs_code: 29251995
RTECS-Nr.: NR3459500
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn
safety_code: 22-24/25-36/37/39-26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2Skin Sens. 1

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester: ACTIVE

Anwendungen

VerwendenN-Carbethoxyphthalimide is used in the synthetic preparation of a novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.

Darstellung

synthetischeN-Carbethoxyphthalimide is prepared for: addition of Ethyl Chloroformate to a cold solution of Phthalimide and Triethylamine in DMF; alkylation of potassium phthalimide with ethyl chloroformate.