(S)-4-isopropyloxazolidine-2,5-dione
Basic information
- CAS
3190-70-3- Standard SMILES
CC(C)CC1NC(=O)OC1=O- InChIKey
JHWZWIVZROVFEM-UHFFFAOYSA-N- Molecular formula
- C7H11NO3
- Average molar mass
- 157.17 g/mol
- Monoisotopic mass
- 157.07389321
Names & identifiers
- Preferred name
- (S)-4-isopropyloxazolidine-2,5-dione
- IUPAC
- 4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione
- English name
- 4-isobutyloxazolidine-2,5-dione
- Molecular formula
- C7H11NO3
- Molecular weight
- 157.17
Names & synonyms
EINECS 221-692-2NSC 351903RefChem:408049221-692-2(S)-4-Isopropyloxazolidine-2,5-dione4-Isobutyloxazolidine-2,5-dione51248-35-2H-DL-Leu-NCAIsobutyloxazolidine-2,5-dione4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione(R,s)-4-isobutyloxazolidine-2,5-dione26334-33-8
Show more names
4-(2-Methylpropyl)-2,5-oxazolidinedione4-(2-methylpropyl)oxazolidine-2,5-dione2,5-Oxazolidinedione, 4-(2-methylpropyl)-Isobutyloxazolidine-2,5-dione[H-DL-Leu-NCA
L-leucine NCAMFCD02684167EINECS 257-083-3DL-leucine NCALeucine anhydrideDL-leucine N-carboxyanhydrideNSC-351903ILE-NCA
Database identifiers
- CAS
3190-70-3、51248-35-2- PubChem CID
- 100167
- UNII
- 9938X4JHB5
- EC Number
- 221-692-2、257-083-3
- Nikkaji
- J153.965E
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Melting point
- 47 · 47-48 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
- Density
- 1.124 · 1.124±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 9.38 · 9.38±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2934999090 · 2934999090
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
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Preparation methods
PreparationA solution of phosgene(12.5% in toluene, 25 mL, 31.6 mmol) was added to a suspension of l-leucine (1.31 g, 10 mmol) in dioxane (30 mL) and ethyl acetate (25 mL) at 40 ℃ under a static atmosphere of nitrogen. After 4 h, the leucine had dissolved and then the excess phosgene was removed in a stream of nitrogen. The solvent was removed at 40 ℃ in vacuo and the residue was recrystallized from diethyl ether/light petroleum (bp 40–60 ℃) to yield colorless needles of 4-(2-methylpropyl)oxazolidine-2,5-dione (1.01 g, 69%).
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
Loading…