1-((Benzyloxy)carbonyl)hexahydropyridazine-3-carboxylic acid

Base Information

• Chemical Name: 1-((Benzyloxy)carbonyl)hexahydropyridazine-3-carboxylic acid
• CAS No.: 72120-54-8
• Molecular Formula: C13H16N2O4
• Molecular Weight: 264.281
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID10450178
• Mol file: 72120-54-8.mol

Synonyms:72120-54-8;1-((Benzyloxy)carbonyl)hexahydropyridazine-3-carboxylic acid;1-(Benzyloxycarbonyl)hexahydropyridazine-3-carboxylic acid;1-phenylmethoxycarbonyldiazinane-3-carboxylic Acid;Tetrahydro-1,3(2H)-pyridazinedicarboxylic acid 1-(phenylmethyl) ester;1-CBZ-TETRAHYDROPYRIDAZINE-3-CARBOXYLIC ACID;1-[(Benzyloxy)carbonyl]hexahydropyridazine-3-carboxylic acid;SCHEMBL5836002;1-((Benzyloxy)carbonyl)hexahydropyridazine-3-carboxylicacid;1-[(benzyloxy)carbonyl]-1,2-diazinane-3-carboxylic acid;DTXSID10450178;AMY14000;MFCD16619198;AKOS015919660;AS-71021;SY102010;CS-0060541;FT-0649336;FT-0711279;(S)-1-Boc-hexahydropyridazine-3-carboxylic Acid;A848532;Tetrahydropyridazine-1,3-dicarboxylic acid 1-benzyl ester

Chemical Property of 1-((Benzyloxy)carbonyl)hexahydropyridazine-3-carboxylic acid

Chemical Property:

• Boiling Point: 440.176 °C at 760 mmHg
• PKA: 2.07±0.20(Predicted)
• Flash Point: 220.011 °C
• PSA: 78.87000
• Density: 1.294g/cm³
• LogP: 1.64350
• Storage Temp.: 2-8°C
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 264.11100700
• Heavy Atom Count: 19
• Complexity: 329

Purity/Quality:

97% ^*data from raw suppliers

1-((Benzyloxy)carbonyl)hexahydropyridazine-3-carboxylicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(NN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O

Technology Process of 1-((Benzyloxy)carbonyl)hexahydropyridazine-3-carboxylic acid

There total 7 articles about 1-((Benzyloxy)carbonyl)hexahydropyridazine-3-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: 76.0%

C20H22N2O4 → 1-(benzyloxycarbonyl)hexahydro-3-pyridazinecarboxylic acid (72120-54-8)

Guidance literature:

With lithium hydroxide monohydrate; In tetrahydrofuran; water; at 20 ℃; for 12h; Inert atmosphere;

DOI:10.1016/j.bmcl.2016.08.008

Reference yield:

methyl 1,2-dibenzyloxycarbonyl-hexahydro-pyridazine-3-carboxylate → 1-(benzyloxycarbonyl)hexahydro-3-pyridazinecarboxylic acid (72120-54-8)

Guidance literature:

methyl 1,2-dibenzyloxycarbonyl-hexahydro-pyridazine-3-carboxylate; With sodium hydroxide; In water; at 40 ℃; for 5 - 7h;

With hydrogenchloride; In water; toluene; pH=1;

Reference yield:

1,3-butadiene-1-carboxylic acid (626-99-3) → 1-(benzyloxycarbonyl)hexahydro-3-pyridazinecarboxylic acid (72120-54-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 2.) H₂ / 2.) 10percent Pd/C / 1.) CH₂Cl₂, 15 - 20 deg C, 18 h, 2,) CH₃OH, room temperature, overnight

2: 1.) 85percent KOH, 2.) 2N NaOH / 1.) butanol, reflux, 18 h, 2.) toluene, 10 deg C, 2 h

With potassium hydroxide; sodium hydroxide; hydrogen; palladium on activated charcoal;

upstream raw materials:

benzyl chloroformate

hexahydro-1,2-dioxo-2-phenyl-s-triazolo<1,2-a>pyridazine-5-carboxylic acid

1,3-butadiene-1-carboxylic acid

N,N'-di-tert-butoxycarbonylpiperazic acid

Downstream raw materials:

t-butyl 1-benzyloxycarbonylhexahydropyridazine-3-carboxylate

1-benzyl 3-tert.butyl 2-(2-ethoxycarbonyl-2-methylacetyl)hexahydropyridazine-1,3-dicarboxylate