(S,S)-2,6-Bis(4-phenyl-2-oxazolin-2-yl)pyridine
Basic information
- CAS
174500-20-0- Standard SMILES
c1ccc([C@H]2COC(c3cccc(C4=N[C@@H](c5ccccc5)CO4)n3)=N2)cc1- InChIKey
HLHBIMJNCKZZQO-NHCUHLMSSA-N- Molecular formula
- C23H19N3O2
- Average molar mass
- 369.4 g/mol
- Monoisotopic mass
- 369.14772686
Names & identifiers
- Preferred name
- (S,S)-2,6-Bis(4-phenyl-2-oxazolin-2-yl)pyridine
- IUPAC
- (4S)-4-phenyl-2-[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
- English name
- 2,6-Bis[(4S)-phenyl-2-oxazolin-2-yl]pyridine
- Molecular formula
- C23H19N3O2
- Molecular weight
- 369.42
Names & synonyms
(S,S)-2,6-Bis(4-phenyl-2-oxazolin-2-yl)pyridineRefChem:408278623-921-5174500-20-02,6-Bis((S)-4-phenyl-4,5-dihydrooxazol-2-yl)pyridine(S,S)-PH-PYBOXPh-pybox, (S,S)-MFCD018635862,6-Bis[(4S)-phenyl-2-(oxazolin-2-yl)]pyridine(S,S)-Ph-pybox [MI](S,S)-Phenyl-pyboxPyridine, 2,6-bis[(4S)-4,5-dihydro-4-phenyl-2-oxazolyl]-
Show more names
SF15003094.0%(LC)2,6-Bis[(4S)-4-phenyL2,6-Bis[(S)-4-phenyloxazolin-2-yl]pyridine2,6-Bis[(S)-4-phenyl-2-oxazolinyl]pyridine2,6-di[(4S)-4-phenyl-2-azolelineyl]pyridine
(-)-2,6-BIS[(4S)-4-PHENYL-2-OXAZOLIN-2-YL]PYRIDINE5R62CXU58KPh-pybox, (S,S)-(-)-2,6-Bis[(4S)-4-phenyl-2-oxazolinyl]pyridine2,6-Bis((4S)-4-phenyl-2-oxazolin-2-yl)pyridine2,6-Bis((S)-4-phenyl-2-oxazolin-2-yl)pyridine2,6-Bis((4S)-4-phenyl-4,5-dihydrooxazol-2-yl)pyridineAC-22427
Database identifiers
- CAS
174500-20-0- PubChem CID
- 7010100
- DTXSID
DTXSID60426601- UNII
- 5R62CXU58K
- EC Number
- 623-921-5
- Nikkaji
- J816.108I
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 56.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 543
Physicochemical properties
- Melting point
- 171 · 171-175 °C(lit.)
- Boiling point
- 600.4 · 600.4±55.0 °C(Predicted)
- alpha
- -224 · -224 º (c=1, chloroform)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 3.07 · 3.07±0.70(Predicted)
- form
- crystal
- color
- white
- optical activity
- 20 · [α]20/D 224°, c = 1 in chloroform
- Water Solubility
- Insoluble
- InChI
- 1S/C23H19N3O2/c1-3-8-16(9-4-1)20-14-27-22(25-20)18-12-7-13-19(24-18)23-26-21(15-28-23)17-10-5-2-6-11-17/h1-13,20-21H,14-15H2/t20-,21-/m1/s1
- InChIKey
- HLHBIMJNCKZZQO-NHCUHLMSSA-N
- SMILES
- C1OC(=N[C@H]1c2ccccc2)c3cccc(n3)C4=N[C@H](CO4)c5ccccc5
- CAS DataBase Reference
- 174500 · 174500-20-0(CAS DataBase Reference)
- FDA UNII
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Related reactions
9 records
Compound notes
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