2-Benzyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
Basic information
- CAS
77960-29-3- Standard SMILES
O=C(O)c1cccc2c1C(=O)N(Cc1ccccc1)C2- InChIKey
FFIYKQCBUSMRHR-UHFFFAOYSA-N- Molecular formula
- C16H13NO3
- Average molar mass
- 267.28 g/mol
- Monoisotopic mass
- 267.08954328
Names & identifiers
- Preferred name
- 2-Benzyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
- IUPAC
- 2-benzyl-3-oxo-1H-isoindole-4-carboxylic acid
- English name
- 2-Benzyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
- Molecular formula
- C16H13NO3
- Molecular weight
- 267.28
Names & synonyms
77960-29-32-Benzyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acidDTXSID50353538RefChem:256545DTXCID503046012-Benzyl-3-oxoisoindoline-4-carboxylic acid2-benzyl-3-oxo-1H-isoindole-4-carboxylic AcidMLS001209165SMR000519067Oprea1_831182cid_744607CHEMBL1413942
Show more names
SCHEMBL17207994SCHEMBL29802795BDBM90827TQR1107HMS2844C081H-Isoindole-4-carboxylic acid, 2,3-dihydro-3-oxo-2-(phenylmethyl)-MFCD02766482STK027826
Database identifiers
- CAS
77960-29-3- PubChem CID
- 744607
- DTXSID
DTXSID50353538- ChEMBL
CHEMBL1413942- Nikkaji
- J2.460.011D
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 389
Experimental & physicochemical properties
Solubility>40.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 177 · 177-178.5 °C(Solv: isopropanol (67-63-0); N,N-dimethylformamide (68-12-2))
- Boiling point
- 530.3 · 530.3±50.0 °C(Predicted)
- Density
- 1.357 · 1.357±0.06 g/cm3(Predicted)
- pka
- 3.45 · 3.45±0.20(Predicted)
- form
- solid
- InChI
- 1S/C16H13NO3/c18-15-14-12(7-4-8-13(14)16(19)20)10-17(15)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)
- InChIKey
- FFIYKQCBUSMRHR-UHFFFAOYSA-N
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P332+P313-P337+P313-P362+P364
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
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P332+P313-P337+P313-P362+P364
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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