Oxazole,2-[(1S)-7'-[bis(3,5-dimethylphenyl)phosphino]-2,2',3,3'-tetrahydro-1,1'-spirobi[1H-inden]-7-YL]-4,5-dihydro-4-(phenylmethyl)-,(4S)-

Base Information

• Chemical Name: Oxazole,2-[(1S)-7'-[bis(3,5-dimethylphenyl)phosphino]-2,2',3,3'-tetrahydro-1,1'-spirobi[1H-inden]-7-YL]-4,5-dihydro-4-(phenylmethyl)-,(4S)-
• CAS No.: 913829-90-0
• Molecular Formula: C43H42 N O P
• Molecular Weight: 619.786
• DSSTox Substance ID: DTXSID20475079
• Wikidata: Q82305337
• Mol file: 913829-90-0.mol

Synonyms:913829-90-0;(Sa,S)-Xyl-Bn-SIPHOX;OXAZOLE,2-[(1S)-7'-[BIS(3,5-DIMETHYLPHENYL)PHOSPHINO]-2,2',3,3'-TETRAHYDRO-1,1'-SPIROBI[1H-INDEN]-7-YL]-4,5-DIHYDRO-4-(PHENYLMETHYL)-,(4S)-;DTXSID20475079;MFCD21362522;AKOS015950873;J10023;(4S)-4-Benzyl-2-{(1S)-7'-[bis(3,5-dimethylphenyl)phosphanyl]-2,2',3,3'-tetrahydro-1,1'-spirobi[inden]-7-yl}-4,5-dihydro-1,3-oxazole;[(3S)-4-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane

Chemical Property of Oxazole,2-[(1S)-7'-[bis(3,5-dimethylphenyl)phosphino]-2,2',3,3'-tetrahydro-1,1'-spirobi[1H-inden]-7-YL]-4,5-dihydro-4-(phenylmethyl)-,(4S)-

Chemical Property:

• Boiling Point: 755.2±60.0 °C(Predicted)
• PKA: 4.60±0.70(Predicted)
• PSA: 35.18000
• LogP: 7.68060
• XLogP3: 10.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 619.30040196
• Heavy Atom Count: 46
• Complexity: 1020

Purity/Quality:

97% ^*data from raw suppliers

(Sa,S)-Xyl-Bn-SIPHOX ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)P(C2=CC=CC3=C2C4(CCC5=C4C(=CC=C5)C6=NC(CO6)CC7=CC=CC=C7)CC3)C8=CC(=CC(=C8)C)C)C
• Isomeric SMILES: CC1=CC(=CC(=C1)P(C2=CC=CC3=C2[C@@]4(CCC5=C4C(=CC=C5)C6=N[C@H](CO6)CC7=CC=CC=C7)CC3)C8=CC(=CC(=C8)C)C)C

Technology Process of Oxazole,2-[(1S)-7'-[bis(3,5-dimethylphenyl)phosphino]-2,2',3,3'-tetrahydro-1,1'-spirobi[1H-inden]-7-YL]-4,5-dihydro-4-(phenylmethyl)-,(4S)-

There total 5 articles about Oxazole,2-[(1S)-7'-[bis(3,5-dimethylphenyl)phosphino]-2,2',3,3'-tetrahydro-1,1'-spirobi[1H-inden]-7-YL]-4,5-dihydro-4-(phenylmethyl)-,(4S)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 70.0%

(S,S)-N-(1-hydroxymethyl-2-methylbenzyl)-7'-di(3,5-dimethylphenyl)phosphino-1,1'-spirobiindane-7-carboxylamide (913829-85-3) → (S,S)-7-[4-(benzyl)oxazol-2-yl]-7'-di(3,5-dimethylphenyl)phosphinyl-1,1'-spirobiindane (913829-90-0)

Guidance literature:

With 4-(Methylamino)pyridine; methanesulfonyl chloride; triethylamine; In dichloromethane; at 0 - 20 ℃;

DOI:10.1021/ja063444p

Reference yield:

(S)-7-di(3,5-dimethylphenyl)phosphino-7'-trifluoromethanesulfonyloxy-1,1'-spirobiindane → (S,S)-7-[4-(benzyl)oxazol-2-yl]-7'-di(3,5-dimethylphenyl)phosphinyl-1,1'-spirobiindane (913829-90-0)

Guidance literature:

Multi-step reaction with 4 steps

1: 90 percent / dppp / Pd(OAc)2 / dimethylsulfoxide; triethylamine / 70 °C

2: 90 percent / aq. KOH / methanol / 100 °C

3: 91 percent / HOBt; DCC / tetrahydrofuran / 20 °C

4: 70 percent / Et₃N; 4-methylaminopyridine; MeSO₂Cl / CH₂Cl₂ / 0 - 20 °C

With 4-(Methylamino)pyridine; potassium hydroxide; 1,3-bis-(diphenylphosphino)propane; benzotriazol-1-ol; methanesulfonyl chloride; triethylamine; dicyclohexyl-carbodiimide; palladium diacetate; In tetrahydrofuran; methanol; dichloromethane; dimethyl sulfoxide; triethylamine;

DOI:10.1021/ja063444p

Reference yield:

(S)-7-di(3,5-dimethylphenyl)phosphino-7'-carboxy-1,1'-spirobiindane (913829-80-8) → (S,S)-7-[4-(benzyl)oxazol-2-yl]-7'-di(3,5-dimethylphenyl)phosphinyl-1,1'-spirobiindane (913829-90-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 91 percent / HOBt; DCC / tetrahydrofuran / 20 °C

2: 70 percent / Et₃N; 4-methylaminopyridine; MeSO₂Cl / CH₂Cl₂ / 0 - 20 °C

With 4-(Methylamino)pyridine; benzotriazol-1-ol; methanesulfonyl chloride; triethylamine; dicyclohexyl-carbodiimide; In tetrahydrofuran; dichloromethane;

DOI:10.1021/ja063444p

upstream raw materials:

(S,S)-N-(1-hydroxymethyl-2-methylbenzyl)-7'-di(3,5-dimethylphenyl)phosphino-1,1'-spirobiindane-7-carboxylamide

(S)-7-di(3,5-dimethylphenyl)phosphino-7'-carboxy-1,1'-spirobiindane

(S)-7-di(3,5-dimethylphenyl)phosphino-7'-carbomethoxy-1,1'-spirobiindane

L-Phenylalaninol

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