Stk364473
Basic information
- CAS
436855-63-9- Standard SMILES
CC(C)CN1CC23C=CC(O2)C(C(=O)O)C3C1=O- InChIKey
NBINFMFHODHQHK-UHFFFAOYSA-N- Molecular formula
- C13H17NO4
- Average molar mass
- 251.28 g/mol
- Monoisotopic mass
- 251.11575802
Names & identifiers
- Preferred name
- Stk364473
- IUPAC
- 3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
- English name
- 3-ISOBUTYL-4-OXO-10-OXA-3-AZA-TRICYCLO[5.2.1.0(1,5)]DEC-8-ENE-6-CARBOXYLIC ACID
- Molecular formula
- C13H17NO4
- Molecular weight
- 251.28
Names & synonyms
436855-63-9STK364473DTXSID50378165RefChem:382196DTXCID103291932-Isobutyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid2-(2-methylpropyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid3-(2-METHYLPROPYL)-4-OXO-10-OXA-3-AZATRICYCLO[5.2.1.0(1),?]DEC-8-ENE-6-CARBOXYLIC ACID3-Isobutyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acidOprea1_361684Oprea1_592062
Show more names
TOSLAB 8372153a,6-Epoxy-3aH-isoindole-7-carboxylic acid, 1,2,3,6,7,7a-hexahydro-2-(2-methylpropyl)-1-oxo-
BBL018511AKOS000303155AKOS022060502CCG-1155833-ISOBUTYL-4-OXO-10-OXA-3-AZA-TRICYCLO[5.2.1.0(1,5)]DEC-8-ENE-6-CARBOXYLIC ACIDVS-06699CS-0332260EU-0049469
Database identifiers
- CAS
436855-63-9- PubChem CID
- 2772033
- DTXSID
DTXSID50378165
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 444
Physicochemical properties
- Boiling point
- 475.5 · 475.5±45.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 4.3 · 4.30±0.20(Predicted)
- 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_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…