1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid

HCID 78185CAS 4443-26-9

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Basic information

Standard SMILES: O=C(O)CCCCCN1C(=O)c2ccccc2C1=O
InChIKey: QJDSLDWVMCWWCO-UHFFFAOYSA-N
Molecular formula: C14H15NO4
Average molar mass: 261.27 g/mol
Monoisotopic mass: 261.10010796

Names & identifiers

Preferred name: 1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
IUPAC: 6-(1,3-dioxoisoindol-2-yl)hexanoic acid
English name: 6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-hexanoic acid
Molecular formula: C14H15NO4
Molecular weight: 261.27

Names & synonyms

6-(1,3-dioxoisoindol-2-yl)hexanoic acid2H-Isoindole-2-hexanoic acid, 1,3-dihydro-1,3-dioxo-Phthalimidocapronic acid6-phthalimidohexanoic acid1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid940CG562FXDTXSID40196173.OMEGA.-PHTHALIMIDOCAPROIC ACID.EPSILON.-PHTHALIMIDOCAPROIC ACID6-(1,3-DIOXO-1,3-DIHYDROISOINDOL-2-YL)HEXANOIC ACIDRefChem:72672DTXCID50118664

Show more names

AURORA 700AKOS B006508AKOS AU36-M183AKOS BBS-00007598ART-CHEM-BB B006508OTAVA-BB BB0123400435O-Phthalimide-C5-acid6-PHTHALIMIDO HEXANOIC ACID6-Phthalimidylhexanoic acid

OMEGA-PHTHALIMIDOCAPROIC ACIDEPSILON-PHTHALIMIDOCAPROIC ACID4443-26-96-(1,3-dioxoisoindolin-2-yl)hexanoic acidn-(5-carboxypentyl)phthalimideMFCD002334996-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoic acid6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-hexanoic acid

Database identifiers

CAS: 4443-26-9
PubChem CID: 78185
DTXSID: DTXSID40196173
ChEMBL: CHEMBL79256
UNII: 940CG562FX
EC Number: 224-675-8
Nikkaji: J205.829D

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 74.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 356

Physicochemical properties

Melting point: 107 °C · 107 °C(Solv: water (7732-18-5))
Boiling point: 239 · 239-240 °C(Press: 3 Torr)
Density: 1.301 · 1.301±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 4.75 · 4.75±0.10(Predicted)
color: White to Off-White
FDA UNII: 940 CG562FX · 940CG562FX
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H412
Precautionary statements: 501 · P501-P273-P270-P264-P301+P310+P330-P405
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2925199590 · 2925199590
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 05-07-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/6137

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

Safety data

hs_code: 2925199590
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H301-H412
REACH Registrations: Active
Precautionary statements: P501-P273-P270-P264-P301+P310+P330-P405

Chemistry & industry

Applications · 1 item

Uses6-(1,3-Dioxoisoindolin-2-yl)hexanoic Acid is used in the synthesis and characterization of antioxidant-functionalized multi-walled carbon nanotubes. It was also used in the synthesis of N-substituted isoindolinedione derivatives which displayed good anticovulsant activity when compared to sodium valproate.