Nbbcc

Base Information

• Chemical Name: Nbbcc
• CAS No.: 84454-35-3
• Molecular Formula: C₁₆H₁₆N₂O₂
• Molecular Weight: 268.315
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90233426
• Nikkaji Number: J2.786.485F
• Wikidata: Q27087857
• Pharos Ligand ID: AWKAZ1SCPHJA
• Metabolomics Workbench ID: 68169
• ChEMBL ID: CHEMBL1394514,CHEMBL148296
• Mol file: 84454-35-3.mol

Synonyms:beta-CCB;N-butyl beta-carboline-3-carboxylate;NBBCC

Chemical Property of Nbbcc

Chemical Property:

• Vapor Pressure: 1.61E-09mmHg at 25°C
• Melting Point: 210-211 °C
• Boiling Point: 483.9°C at 760 mmHg
• Flash Point: 246.5°C
• PSA: 54.98000
• Density: 1.238g/cm³
• LogP: 3.67300
• Storage Temp.: Store at RT
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 268.121177757
• Heavy Atom Count: 20
• Complexity: 347

Purity/Quality:

98% ^*data from raw suppliers

β-CCB ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
• Uses: beta-CCB (cas# 84454-35-3) has proconvulsant and anxiogenic effects, and it is an endogenous benzodiazepine binding inhibitor from brain.

Technology Process of Nbbcc

There total 4 articles about Nbbcc 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: 67.0%

β-carboline-3-carboxylic acid (74214-63-4) + butan-1-ol (71-36-3) → butyl β-carboline-3-carboxylate (84454-35-3)

Guidance literature:

β-carboline-3-carboxylic acid; butan-1-ol; With sodium hydroxide; thionyl chloride; for 6h; Heating / reflux;

With sodium hydrogencarbonate; In water; ethyl acetate; pH=8;

Reference yield: 30.0%

2,3,4,9-Tetrahydro-1H-β-carboline-3-carboxylic acid benzyl ester; hydrochloride (84454-29-5) → butyl β-carboline-3-carboxylate (84454-35-3)

Guidance literature:

With chloranil; In various solvent(s); for 1.5h; Heating;

DOI:10.1021/jm00358a008

Reference yield:

Trp (54-12-6,27732-43-0,80206-30-0,27813-82-7) → butyl β-carboline-3-carboxylate (84454-35-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 97 percent / NaOH / H₂O / 3 h / Heating

2: 50 percent / HCl (gas)

3: 30 percent / chloranil / various solvent(s) / 1.5 h / Heating

With hydrogenchloride; sodium hydroxide; chloranil; In water;

DOI:10.1021/jm00358a008

upstream raw materials:

2,3,4,9-Tetrahydro-1H-β-carboline-3-carboxylic acid benzyl ester; hydrochloride

Trp

1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid

β-carboline-3-carboxylic acid