2,2'-Methylenebis[(4R,5S)-4,5-diphenyl-2-oxazoline]

Base Information

• Chemical Name: 2,2'-Methylenebis[(4R,5S)-4,5-diphenyl-2-oxazoline]
• CAS No.: 139021-82-2
• Molecular Formula: C31H26N2O2
• Molecular Weight: 458.56
• European Community (EC) Number: 624-516-6
• DSSTox Substance ID: DTXSID00384736
• Nikkaji Number: J782.900K
• Wikidata: Q76149077
• Mol file: 139021-82-2.mol

Synonyms:139021-82-2;2,2'-Methylenebis[(4R,5S)-4,5-diphenyl-2-oxazoline];(4R,5S)-2-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole;Oxazole, 2,2'-methylenebis[4,5-dihydro-4,5-diphenyl-, (4R,4'R,5S,5'S)-;Bis((4R,5S)-4,5-diphenyl-4,5-dihydrooxazol-2-yl)methane;(4R,5S,4'R,5'S)-2,2'-Methylenebis(4,5-diphenyl-2-oxazoline);Maybridge1_004247;(4R,5S)-2-{[(4R,5S)-4,5-DIPHENYL-4,5-DIHYDRO-1,3-OXAZOL-2-YL]METHYL}-4,5-DIPHENYL-4,5-DIHYDRO-1,3-OXAZOLE;(R,S)-BisPh-mebBox;SCHEMBL248148;2,2-Methylenebis[(4R,5S)-4,5-diphenyl-2-oxazoline];HMS553J03;DTXSID00384736;BVEHHQYXICTXGR-VKONIRKNSA-N;AKOS015912551;AS-72745;CS-0145072;E75129;J-007211;2,2'-Methylenebis(4alpha,5alpha-diphenyl-2-oxazoline);2,2'-Methylenebis[(4R,5S)-4,5-diphenyl-2-oxazoline], 99%;2,2/'-METHYLENEBIS[(4R,5S)-4,5-DIPHENYL-2-OXAZOLINE]

Chemical Property of 2,2'-Methylenebis[(4R,5S)-4,5-diphenyl-2-oxazoline]

Chemical Property:

• Melting Point: 205-208 °C
• Refractive Index: 1.647
• Boiling Point: 597.3°Cat760mmHg
• PKA: 4.03±0.70(Predicted)
• Flash Point: 250.6°C
• PSA: 43.18000
• Density: 1.19g/cm³
• LogP: 6.07030
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 458.199428076
• Heavy Atom Count: 35
• Complexity: 677

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,2′-Methylenebis[(4R,5S)-4,5-diphenyl-2-oxazoline] 99% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2C(OC(=N2)CC3=NC(C(O3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
• Isomeric SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H](OC(=N2)CC3=N[C@@H]([C@@H](O3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6

Technology Process of 2,2'-Methylenebis[(4R,5S)-4,5-diphenyl-2-oxazoline]

There total 2 articles about 2,2'-Methylenebis[(4R,5S)-4,5-diphenyl-2-oxazoline] 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: 51.0%

(1S,2R)-2-Amino-1,2-diphenylethanol (23364-44-5) + diethyl malonoimidate dihydrochloride (10344-69-1) → 2,2′-methylene bis[(4R,5S)-4,5-diphenyl-2-oxazoline] (139021-82-2,157904-66-0)

Guidance literature:

In dichloromethane; at 40 ℃; for 24h;

DOI:10.1002/chem.201904822

Reference yield: 51.0%

→ 2,2′-methylene bis[(4R,5S)-4,5-diphenyl-2-oxazoline] (139021-82-2,157904-66-0)

Guidance literature:

In dichloromethane; at 40 ℃; for 24h;

Reference yield: 99.0%

1-(bromomethyl)-4-(1,1-dimethylethyl)benzene (18880-00-7) + 2,2′-methylene bis[(4R,5S)-4,5-diphenyl-2-oxazoline] (139021-82-2,157904-66-0) → (4R,4'R,5S,5'S)-2,2'-(1,3-bis(4-(tert-butyl)phenyl)propane-2,2-diyl)bis(4,5-diphenyl-4,5-dihydrooxazole) (2361262-51-1,1908437-58-0)

Guidance literature:

2,2′-methylene bis[(4R,5S)-4,5-diphenyl-2-oxazoline]; With sodium hydride; In tetrahydrofuran; mineral oil; at 20 ℃; for 1h;

1-(bromomethyl)-4-(1,1-dimethylethyl)benzene; In tetrahydrofuran; mineral oil; at 20 ℃; for 6h;

DOI:10.1021/acs.orglett.6b00570

upstream raw materials:

(1S,2R)-2-Amino-1,2-diphenylethanol

diethyl malonoimidate dihydrochloride

Downstream raw materials:

(4R,5S,4'R,5'S)-2,2'-cyclopropane-1,1-diylbis(4,5-diphenyl-4,5-dihydro-1,3-oxazole)

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