Bis((S)-4-(tert-butyl)-4,5-dihydrooxazol-2-yl)methane

HCID 688205

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Basic information

CAS: 132098-54-5
Standard SMILES: CC(C)(C)[C@H]1COC(CC2=N[C@@H](C(C)(C)C)CO2)=N1
InChIKey: WCCCBUXURHZPQL-GHMZBOCLSA-N
Molecular formula: C15H26N2O2
Average molar mass: 266.38 g/mol
Monoisotopic mass: 266.19942807

Names & identifiers

Preferred name: Bis((S)-4-(tert-butyl)-4,5-dihydrooxazol-2-yl)methane
IUPAC: (4S)-4-tert-butyl-2-[[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazole
English name: (S,S)-2,2'-METHYLENEBIS(4-TERT-BUTYL-2-OXAZOLINE)
Molecular formula: C15H26N2O2
Molecular weight: 266.38

Names & synonyms

132098-54-5Bis((S)-4-(tert-butyl)-4,5-dihydrooxazol-2-yl)methane(S,S)-2,2'-Methylenebis(4-tert-butyl-2-oxazoline)MFCD00192290Oxazole, 2,2'-methylenebis[4-(1,1-dimethylethyl)-4,5-dihydro-, (4S,4'S)-(4S)-4-tert-butyl-2-[[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazoleDTXSID60350831CCG-43814AS-757612,2 inverted exclamation marka-Methylenebis[(4S)-4-tert-butyl-2-oxazoline](S,S)-2,2/'-METHYLENEBIS(4-TERT-BUTYL-2-OXAZOLINE)Oxaz

Show more names

Bis((4S)-4-tert-butyl-4,5-dihydrooxazol-2-yl)methaneBis[(S)-4-(tert-butyl)-4,5-dihydro-2-oxazolyl]methane2,2'-Methylenebis[(4S)-4-tert-butyl-4,5-dihydro-2-oxazole]2,2′-Methylenebis[(4S)-4-tert-butyl-2-oxazoline](4S,4'S)-2,2'-methylenebis[4-(1,1-dimethylethyl)-4,5-dihydro-Oxazole

HMS1526D16Maybridge4_001842SCHEMBL918989WCCCBUXURHZPQL-GHMZBOCLSA-NAKOS025294303CS-W010115NCGC00177200-01SY117314

Database identifiers

CAS: 132098-54-5
PubChem CID: 688205
DTXSID: DTXSID60350831
Nikkaji: J726.645F

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 43.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 361

Physicochemical properties

Melting point: 51 · 51-53 °C(lit.)
Boiling point: 328.8 · 328.8±25.0 °C(Predicted)
Density: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 5.39 · 5.39±0.70(Predicted)
Appearance: White to off-white Solid
optical activity: 20 · [α]20/D 118°, c = 0.5 in chloroform
BRN: 4190673 · 4190673
InChI: InChI=1S/C15H26N2O2/c1-14(2,3)10-8-18-12(16-10)7-13-17-11(9-19-13)15(4,5)6/h10-11H,7-9H2,1-6H3/t10-,11-/m1/s1
InChIKey: WCCCBUXURHZPQL-GHMZBOCLSA-N
SMILES: C(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10

Safety & regulation

Safety data

F: 10
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesC2 symmetric ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.