1H-Isoindole-1,3(2H)-dione, hexahydro-

HCID 73559

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Basic information

CAS: 1444-94-6
Standard SMILES: O=C1NC(=O)C2CCCCC12
InChIKey: WLDMPODMCFGWAA-UHFFFAOYSA-N
Molecular formula: C8H11NO2
Average molar mass: 153.18 g/mol
Monoisotopic mass: 153.07897859

Names & identifiers

Preferred name: 1H-Isoindole-1,3(2H)-dione, hexahydro-
IUPAC: 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
English name: 1,2-Cyclohexanedicarboximide
Molecular formula: C8H11NO2
Molecular weight: 153.18

Names & synonyms

1H-Isoindole-1,3(2H)-dione, hexahydro-EINECS 215-889-2DTXSID60883674NSC 18823RefChem:438837DTXCID908351861,2-Cyclohexanedicarboximide1444-94-6HexahydrophthalimideHexahydro-1H-isoindole-1,3(2H)-dione3a,4,5,6,7,7a-hexahydroisoindole-1,3-dioneMFCD00035737

Show more names

RSYY(Roxadustat)-26Perospirone Impurity 4Hexahydrophthalimide>CIS-HEXAHYDROPHTHALIMIDE2-CyclohexanedicarboximideHEXAHYDROPHTHALIMIDE (HHPI)Hexahydroisoindoline-1,3-dioneCIS-1 2-CYCLOHEXANEDICARBOXIMIDE

Cyclohexane-1,2-dicarboximideOCTAHYDRO-1H-ISOINDOLE-1,3-DIONE(3aS,7aS)-Hexahydro-1H-isoindole-1,3(2H)-dione117307-09-2NSC-407018hexahydroisoindoledione1H-Isoindole-1, hexahydro-SCHEMBL797221

Database identifiers

CAS: 1444-94-6、7506-66-3
PubChem CID: 73559
DTXSID: DTXSID60883674
EC Number: 215-889-2
Nikkaji: J7.491H

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 190

Physicochemical properties

Melting point: 135 to · 135.0 to 139.0 °C
Boiling point: 105 °C · 105 °C(Press: 0.15 Torr)
Density: 1.18 · 1.180±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 11.97 · 11.97±0.20(Predicted)
color: White to Almost white
InChI: InChI=1S/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)
InChIKey: WLDMPODMCFGWAA-UHFFFAOYSA-N
SMILES: C1(=O)C2C(CCCC2)C(=O)N1
CAS DataBase Reference: 1444 · 1444-94-6(CAS DataBase Reference)
EPA Substance Registry System: 1 H-Isoindole-1,3 · 1H-Isoindole-1,3(2H)-dione, hexahydro- (1444-94-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
TSCA: TSCA listed
HS Code: 2933998090 · 2933998090