2,4-Dichloro-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

Base Information

• Chemical Name: 2,4-Dichloro-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
• CAS No.: 5458-56-0
• Molecular Formula: C9H8 Cl2 N2 O2
• Molecular Weight: 247.08
• Hs Code.: 2933990090
• NSC Number: 23608
• DSSTox Substance ID: DTXSID70281965
• Mol file: 5458-56-0.mol

Synonyms:2,4-dichloro-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;5458-56-0;2,4-Dichloro-5,6,7,8-tetrahydroquinazoline-6-carboxylicacid;NSC23608;2,4-Dichloro-5,6,7,8-tetrahydro-quinazoline-6-carboxylic acid;DTXSID70281965;MFCD12198785;NSC-23608;AM805576;AS-71019;CS-0038039;W14790

Chemical Property of 2,4-Dichloro-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

Chemical Property:

• Vapor Pressure: 3.25E-09mmHg at 25°C
• Boiling Point: 458.8°Cat760mmHg
• Flash Point: 231.3°C
• PSA: 63.08000
• Density: 1.555g/cm³
• LogP: 1.97290
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 245.9962829
• Heavy Atom Count: 15
• Complexity: 265

Purity/Quality:

97% ^*data from raw suppliers

2,4-Dichloro-5,6,7,8-tetrahydroquinazoline-6-carboxylicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(CC1C(=O)O)C(=NC(=N2)Cl)Cl

Technology Process of 2,4-Dichloro-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

There total 2 articles about 2,4-Dichloro-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid 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:

2,4-dioxo-1,2,3,4,5,6,7,8-octahydro-quinazoline-6-carboxylic acid (5439-88-3) → 2,4-dichloro-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (5458-56-0)

Guidance literature:

With trichlorophosphate;

DOI:10.1021/jo01093a004

Reference yield:

4-oxo-cyclohexane-1,3-dicarboxylic acid dimethyl ester (103505-09-5) → 2,4-dichloro-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (5458-56-0)

Guidance literature:

Multi-step reaction with 2 steps

1: methanol. sodium methylate / Beim anschliessenden Erhitzen mit wss. NaOH

2: POCl₃

With sodium methylate; trichlorophosphate;

DOI:10.1021/jo01093a004

Reference yield:

2,4-dichloro-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (5458-56-0) + 3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline → 4-{[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino}-2-chloro-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl acetamide; at 40 ℃;

upstream raw materials:

2,4-dioxo-1,2,3,4,5,6,7,8-octahydro-quinazoline-6-carboxylic acid

4-oxo-cyclohexane-1,3-dicarboxylic acid dimethyl ester

Downstream raw materials:

2,4-bis-benzylamino-5,6,7,8-tetrahydro-quinazoline-6-carboxylic acid

2,4-bis-benzylamino-5,6,7,8-tetrahydro-quinazoline-6-carboxylic acid benzylamide

2,4-diamino-5,6,7,8-tetrahydro-quinazoline-6-carboxylic acid

2,4-diamino-5,6,7,8-tetrahydro-quinazoline-6-carboxylic acid amide