2-(4-Hydroxy-butyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
Basic information
- CAS
351334-92-4- Standard SMILES
O=C(O)c1ccc2c(c1)C(=O)N(CCCCO)C2=O- InChIKey
MTXPYNXNPDHNCU-UHFFFAOYSA-N- Molecular formula
- C13H13NO5
- Average molar mass
- 263.25 g/mol
- Monoisotopic mass
- 263.07937252
Names & identifiers
- Preferred name
- 2-(4-Hydroxy-butyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
- IUPAC
- 2-(4-hydroxybutyl)-1,3-dioxoisoindole-5-carboxylic acid
- English name
- 2-(4-HYDROXY-BUTYL)-1,3-DIOXO-2,3-DIHYDRO-1 H-ISOINDOLE-5-CARBOXYLIC ACID
- Molecular formula
- C13H13NO5
- Molecular weight
- 263.25
Names & synonyms
351334-92-42-(4-Hydroxy-butyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acidDTXSID70389854RefChem:252407DTXCID403407152-(4-Hydroxybutyl)-1,3-dioxoisoindoline-5-carboxylic acid2-(4-hydroxybutyl)-1,3-dioxoisoindole-5-carboxylic acid2-(4-hydroxy-butyl)-1,3-dioxo-2,3-dihydro-1 h-isoindole-5-carboxylic acid2-(4-hydroxybutyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acidSCHEMBL11723011MTXPYNXNPDHNCU-UHFFFAOYSA-NCCG-16537
Show more names
SBB300999AKOS000300481SB65965EU-0038059ST502720332-(4-Hydroxybutyl)-1,3-dioxoisoindoline-5-carboxylicacid2-(4-hydroxybutyl)-1,3-dioxobenzo[c]azoline-5-carboxylic acid1H-isoindole-5-carboxylic acid, 2,3-dihydro-2-(4-hydroxybutyl)-1,3-dioxo-
Database identifiers
- CAS
351334-92-4- PubChem CID
- 3147162
- DTXSID
DTXSID70389854
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 94.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 394
Physicochemical properties
- Boiling point
- 513.5 · 513.5±35.0 °C(Predicted)
- Density
- 1.436 · 1.436±0.06 g/cm3(Predicted)
- pka
- 3.35 · 3.35±0.20(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
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Compound notes
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