(S)-2-(Isoquinolin-1-yl)-4-phenyl-4,5-dihydrooxazole
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Basic information
- CAS
2058236-53-4- Standard SMILES
c1ccc([C@H]2COC(c3nccc4ccccc34)=N2)cc1- InChIKey
LKMVAWVJSQQHRM-MRXNPFEDSA-N- Molecular formula
- C18H14N2O
- Average molar mass
- 274.3 g/mol
- Monoisotopic mass
- 274.11061307
Names & identifiers
- Preferred name
- (S)-2-(Isoquinolin-1-yl)-4-phenyl-4,5-dihydrooxazole
- IUPAC
- (4S)-2-isoquinolin-1-yl-4-phenyl-4,5-dihydro-1,3-oxazole
- English name
- Isoquinoline, 1-[(4S)-4,5-dihydro-4-phenyl-2-oxazolyl]-
- Molecular formula
- C18H14N2O
- Molecular weight
- 274.32
Names & synonyms
2058236-53-4(S)-2-(Isoquinolin-1-yl)-4-phenyl-4,5-dihydrooxazole(S)-Ph-iQuinoxMFCD322011971-[(4S)-4-PHENYL-4,5-DIHYDRO-2-OXAZOLYL]ISOQUINOLINE(4S)-2-(1-isoquinolyl)-4-phenyl-4,5-dihydrooxazoleIsoquinoline, 1-[(4S)-4,5-dihydro-4-phenyl-2-oxazolyl]-1-[(4S)-4-Phenyl-4,5-dihydro-2-oxazolyl]isoquinoline, 95%, (99% ee)AKOS040767036BS-48353SY412588CS-0145115
Show more names
E75109F823885(4S)-2-isoquinolin-1-yl-4-phenyl-4,5-dihydro-1,3-oxazole
Database identifiers
- CAS
2058236-53-4- PubChem CID
- 146680074
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 34.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 389
Physicochemical properties
- Boiling point
- 489.5 · 489.5±38.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Storage temp. -20°C
- pka
- 3.59 · 3.59±0.30(Predicted)
- Appearance
- Light yellow to yellow Viscous Liquid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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