Phthalylglycine aldehyde

HCID 76201CAS 2913-97-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=CCN1C(=O)c2ccccc2C1=O
InChIKey: LMRDBJZQDUVCQH-UHFFFAOYSA-N
Summenformel: C10H7NO3
Durchschnittliche Molmasse: 189,17 g/mol
Monoisotopische Masse: 189,04259308

Namen und Bezeichner

Bevorzugter Name: Phthalylglycine aldehyde
IUPAC: 2-(1,3-dioxoisoindol-2-yl)acetaldehyde
Englischer Name: N-(2-Oxoethyl)phthalimide
Summenformel: C10H7NO3
Molmasse: 189.17

Namen und Synonyme

2913-97-5N-(2-Oxoethyl)phthalimidePhthalimidoacetaldehyde2-(1,3-dioxoisoindolin-2-yl)acetaldehydePhthalylglycine aldehydeN-(Formylmethyl)phthalimide2H-Isoindole-2-acetaldehyde, 1,3-dihydro-1,3-dioxo-PhthalimideacetaldehydePhthalimide, N-(formylmethyl)-2-phthalimidoacetaldehydeAcetaldehyde, phthalimido-N-Phthalylaminoacetaldehyde

Weitere Namen anzeigen

N-(2-Formyl)phthalimideRucaparib Intermediate 12-PhthalimidylacetaldehydePhthalimidoacetaldehyde>

1,3-dihydro-1,3-dioxo-2H-isoindole-2-acetaldehyde2-Isoindolineacetaldehyde, 1,3-dioxo-(1,3-DIOXO-1,3-DIHYDROISOINDOL-2-YL)ACETALDEHYDE2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetaldehydeIVQ56I91MSNSC 30242BRN 01541451,3-Dioxo-2-isoindolineacetaldehyde

Datenbank-Bezeichner

CAS: 2913-97-5
PubChem CID: 76201
DTXSID: DTXSID60183388
UNII: IVQ56I91MS
EC Number: 805-896-4
Nikkaji: J13.718I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 54,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 263

Physikochemische Eigenschaften

Schmelzpunkt: 116 · 116-118°C
Siedepunkt: 324.3 · 324.3±25.0 °C(Predicted)
Dichte: 1.376 · 1.376±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: Chloroform (Slightly, Heated, Sonicated), Ethyl Acetate (Slightly)
Aggregatzustand: Solid
pka: -2.45 · -2.45±0.20(Predicted)
Farbe: White to Pale Yellow
InChI: InChI=1S/C10H7NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-4,6H,5H2
InChIKey: LMRDBJZQDUVCQH-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(=O)N1CC=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.