1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
Basic information
- CAS
4443-26-9- 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 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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.
Upstream & downstream products
Downstream products
Related reactions
25 records
Compound notes
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