2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylpentanoic acid
Basic information
- CAS
19506-84-4- Standard SMILES
CCC(C)C(C(=O)O)N1C(=O)c2ccccc2C1=O- InChIKey
RUUWUOYPIXTMLF-UHFFFAOYSA-N- Molecular formula
- C14H15NO4
- Average molar mass
- 261.27 g/mol
- Monoisotopic mass
- 261.10010796
Names & identifiers
- Preferred name
- 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylpentanoic acid
- IUPAC
- 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
- English name
- 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylpentanoic acid
- Molecular formula
- C14H15NO4
- Molecular weight
- 261.27
Names & synonyms
19506-84-42-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylpentanoic acidDTXSID30344186RefChem:249640DTXCID90295261663-806-72-(1,3-Dioxoisoindolin-2-yl)-3-methylpentanoic acid2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylpentanoic acidMFCD004305492H-isoindole-2-acetic acid, 1,3-dihydro-alpha-(1-methylpropyl)-1,3-dioxo-Oprea1_667994
Show more names
α-sec-Butyl-1,3-dioxo-2-isoindolineacetic acid2-(1,3-dioxoisoindol-2-yl)-3-methyl-pentanoic acid2-(1,3-dioxo-2-isoindolinyl)-3-methylpentanoic acid2-(1,3-diketoisoindolin-2-yl)-3-methyl-valeric acid2-(1,3-dioxoisoindolin-2-yl)-3-methyl-pentanoic acid(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate2H-Isoindole-2-acetic acid, 1,3-dihydro-α-(1-methylpropyl)-1,3-dioxo-
2-Isoindolineacetic acid, .alpha.-sec-butyl-1,3-dioxo-(2S,3S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylpentanoic acidRUUWUOYPIXTMLF-UHFFFAOYSA-NHMS1607G22ALBB-020401CCG-15149STK386465AKOS000200692
Database identifiers
- CAS
19506-84-4- PubChem CID
- 594907
- DTXSID
DTXSID30344186- EC Number
- 663-806-7
- Nikkaji
- J104.957G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 382
Physicochemical properties
- Boiling point
- 426.4 · 426.4±28.0 °C(Predicted)
- Density
- 1.311 · 1.311±0.06 g/cm3(Predicted)
- pka
- 3.66 · 3.66±0.22(Predicted)
- Symbol(GHS)
- 9 · GHS09,GHS06
- Signal word
- Danger
- Hazard statements
- 319 · H319-H301-H315-H335-H400
- Precautionary statements
- 273 · P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P310-P321-P330-P405-P501
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS09,GHS06
- Hazard statements
- H319-H301-H315-H335-H400
- Precautionary statements
- P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P310-P321-P330-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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