(3S,7AR)-3-Isopropyl-7A-phenyl bicyclic lactam

Base Information

• Chemical Name: (3S,7AR)-3-Isopropyl-7A-phenyl bicyclic lactam
• CAS No.: 88670-16-0
• Molecular Formula: C15H19 N O2
• Molecular Weight: 245.321
• Hs Code.: 2934999090
• European Community (EC) Number: 685-028-7
• Mol file: 88670-16-0.mol

Synonyms:(3S,7alphaR)-3-Isopropyl-7alpha-phenylbicyclic lactam;(3S,7AR)-3-ISOPROPYL-7A-PHENYL BICYCLIC LACTAM;88670-16-0;(3S,7aR)-3-isopropyl-7a-phenyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one

Chemical Property of (3S,7AR)-3-Isopropyl-7A-phenyl bicyclic lactam

Chemical Property:

• Vapor Pressure: 2.48E-06mmHg at 25°C
• Melting Point: 56-58 °C(lit.)
• Refractive Index: 1.575
• Boiling Point: 391.4°C at 760 mmHg
• PKA: -1.72±0.60(Predicted)
• Flash Point: 190.5°C
• PSA: 29.54000
• Density: 1.15g/cm³
• LogP: 2.45450
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 245.141578849
• Heavy Atom Count: 18
• Complexity: 335

Purity/Quality:

(3S,7AR)-3-ISOPROPYL-7A-PHENYL BICYCLIC LACTAM 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1COC2(N1C(=O)CC2)C3=CC=CC=C3
• Isomeric SMILES: CC(C)[C@H]1CO[C@@]2(N1C(=O)CC2)C3=CC=CC=C3

Technology Process of (3S,7AR)-3-Isopropyl-7A-phenyl bicyclic lactam

There total 1 articles about (3S,7AR)-3-Isopropyl-7A-phenyl bicyclic lactam 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: 85.0%

(S)-valinol (2026-48-4,473-75-6) + succinylbenzene (2051-95-8) → (3S,7aS)-3-isopropyl-7a-phenyl-5-oxo-2,3,5,6,7,7a-hexahydropyrrolo<2,1-b>oxazole (88670-16-0)

Guidance literature:

With toluene-4-sulfonic acid; In toluene; for 8h; Heating;

DOI:10.1021/ja00316a071

Reference yield: 95.0%

(3S,7aS)-3-isopropyl-7a-phenyl-5-oxo-2,3,5,6,7,7a-hexahydropyrrolo<2,1-b>oxazole (88670-16-0) → 6-phenyl-2,3,4,5-tetrahydropyridazin-3-one (1011-46-7) + succinylbenzene (2051-95-8)

Guidance literature:

With hydrazine dihydrochloride; In 1,4-dioxane; water; at 85 ℃; for 12h;

DOI:10.1016/j.tetlet.2003.08.071

Reference yield: 89.0%

phenylhydrazine hydrochloride (59-88-1) + (3S,7aS)-3-isopropyl-7a-phenyl-5-oxo-2,3,5,6,7,7a-hexahydropyrrolo<2,1-b>oxazole (88670-16-0) → 2,6-diphenyl-4,5-dihydro-3(2H)-pyridazinone (4578-59-0)

Guidance literature:

In 1,4-dioxane; water; at 85 ℃; for 12h;

DOI:10.1016/j.tetlet.2003.08.071

upstream raw materials:

(S)-valinol

succinylbenzene

Downstream raw materials:

(3S,6S,7aS)-6-Benzyl-3-isopropyl-7a-phenyl-tetrahydro-pyrrolo[2,1-b]oxazol-5-one

(3S,6R,7aS)-6-Benzyl-3-isopropyl-7a-phenyl-tetrahydro-pyrrolo[2,1-b]oxazol-5-one

(3S,6S,7aS)-6-Ethyl-3-isopropyl-7a-phenyl-tetrahydro-pyrrolo[2,1-b]oxazol-5-one

(3S,6R,7aS)-6-Ethyl-3-isopropyl-7a-phenyl-tetrahydro-pyrrolo[2,1-b]oxazol-5-one