Tibo

Base Information

• Chemical Name: Tibo
• CAS No.: 126320-77-2
• Molecular Formula: C₁₆H₂₁N₃S
• Molecular Weight: 287.429
• NSC Number: 633810
• DSSTox Substance ID: DTXSID60155141
• Nikkaji Number: J1.572.198G,J404.966G
• ChEMBL ID: CHEMBL46961
• Mol file: 126320-77-2.mol

Synonyms:(+)-(5S)-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-imidazo(4,5,1jk)(1,4)benzodiazepin-2(1H)-thione;R 82150;R-82150;R82150

Chemical Property of Tibo

Chemical Property:

• Vapor Pressure: 9.74E-07mmHg at 25°C
• Boiling Point: 404°Cat760mmHg
• Flash Point: 198.2°C
• Density: 1.22g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 287.14561886
• Heavy Atom Count: 20
• Complexity: 416

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN2C3=C(CN1CC=C(C)C)C=CC=C3NC2=S
• Isomeric SMILES: C[C@H]1CN2C3=C(CN1CC=C(C)C)C=CC=C3NC2=S

Technology Process of Tibo

There total 5 articles about Tibo 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:

N-((S)-1-Carbamoyl-ethyl)-2-chloro-3-nitro-benzamide (134848-08-1) → TIBO R82150 (126320-77-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 69 percent / BH₃*SMe₂ / tetrahydrofuran / 12 h / Heating

2: 1) K₂CO₃ / 1) DMF, 120 deg C; 2) DMF

3: 1) H₂, Pd/C / 1) EtOH, 2 h, 2) 37 deg C, 3 h

With palladium on activated charcoal; dimethylsulfide borane complex; hydrogen; potassium carbonate; In tetrahydrofuran;

DOI:10.1021/jo00015a007

Reference yield:

2-chloro-3-nitrobezoic acid (3970-35-2) → TIBO R82150 (126320-77-2)

Guidance literature:

Multi-step reaction with 4 steps

1: 1) oxaloyl chloride; 2) K₂CO₃ / 1) toluene, 50 deg C; 2) toluene, H₂O, 0 deg C, 2 h

2: 69 percent / BH₃*SMe₂ / tetrahydrofuran / 12 h / Heating

3: 1) K₂CO₃ / 1) DMF, 120 deg C; 2) DMF

4: 1) H₂, Pd/C / 1) EtOH, 2 h, 2) 37 deg C, 3 h

With palladium on activated charcoal; oxalyl dichloride; dimethylsulfide borane complex; hydrogen; potassium carbonate; In tetrahydrofuran;

DOI:10.1021/jo00015a007

Reference yield:

(S)-2-(2-Chloro-3-nitro-benzylamino)-propionamide → TIBO R82150 (126320-77-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) K₂CO₃ / 1) DMF, 120 deg C; 2) DMF

2: 1) H₂, Pd/C / 1) EtOH, 2 h, 2) 37 deg C, 3 h

With palladium on activated charcoal; hydrogen; potassium carbonate;

DOI:10.1021/jo00015a007

upstream raw materials:

carbon disulfide

(S)-3-Methyl-4-(3-methyl-but-2-enyl)-9-nitro-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine

N-((S)-1-Carbamoyl-ethyl)-2-chloro-3-nitro-benzamide

2-chloro-3-nitrobezoic acid