CAS 41042-21-1 Ethyl isatin-N-acetate (HCID 38750)

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Basic information

CAS: 41042-21-1
Standard SMILES: CCOC(=O)CN1C(=O)C(=O)c2ccccc21
InChIKey: PTKZJSSZZSMJPS-UHFFFAOYSA-N
Molecular formula: C12H11NO4
Average molar mass: 233.22 g/mol
Monoisotopic mass: 233.06880783

Names & identifiers

Preferred name: Ethyl isatin-N-acetate
IUPAC: ethyl 2-(2,3-dioxoindol-1-yl)acetate
English name: 2,3-dihydro-2,3-dioxo-1h-indole-1-aceticaciethylester
Molecular formula: C12H11NO4
Molecular weight: 233.22

Names & synonyms

Ethyl (2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetateethyl 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetateEthyl isatin-N-acetateG0OM3JC2PFNSC 1360161-Indolineacetic acid, 2,3-dioxo-, ethyl esterBRN 02185672,3-Dioxo-1-indolineacetic acid ethyl ester1H-Indole-1-acetic acid, 2,3-dihydro-2,3-dioxo-, ethyl esterNSC-136016DTXSID20194016INDOLINE-1-ACETIC ACID, 2,3-DIOXO-, ETHYL ESTER

Show more names

ethyl2-(2,3-dioxoindolin-1-yl)acetate2,3-dioxo-1-indolineaceticaciethylester2,3-dioxo-indoline-1-aceticaciethylester2,3-Dioxoindoline-1-acetic acid ethyl esterEthyl 2,3-dihydro-2,3-dioxo-1H-indole-1-acetate2,3-dihydro-2,3-dioxo-1h-indole-1-aceticaciethylester1H-Indole-1-aceticacid, 2,3-dihydro-2,3-dioxo-, ethyl ester

1H-Indole-1-acetic acid, 2,3-dihydro-2,3-dioxo-, ethyl ester (9CI)2,3-DIOXO-1H-INDOLE-1-ACETIC ACID ETHYL ESTERRefChem:596227DTXCID30116507958-534-341042-21-1ethyl 2-(2,3-dioxoindolin-1-yl)acetateethyl 2-(2,3-dioxoindol-1-yl)acetate

Database identifiers

CAS: 41042-21-1
PubChem CID: 38750
DTXSID: DTXSID20194016
UNII: G0OM3JC2PF
EC Number: 958-534-3
Nikkaji: J68.726J

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 63.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 352

Physicochemical properties

Melting point: 116 · 116-118 °C
Boiling point: 381.7 · 381.7±44.0 °C(Predicted)
Density: 1.32 · 1.320±0.06 g/cm3(Predicted)
pka: -2.79 · -2.79±0.20(Predicted)
FDA UNII: 0 OM3JC2PF · G0OM3JC2PF

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.