Hydroxydehydro Nifedipine Carboxylate

Base Information

• Chemical Name: Hydroxydehydro Nifedipine Carboxylate
• CAS No.: 34783-31-8
• Molecular Formula: C16H14 N2 O7
• Molecular Weight: 346.296
• Hs Code.: 2933399090
• UNII: X84A812XXO
• ChEMBL ID: CHEMBL3544725
• DSSTox Substance ID: DTXSID70544729
• Nikkaji Number: J397.591F
• Wikidata: Q82421969
• Mol file: 34783-31-8.mol

Synonyms:Hydroxydehydro Nifedipine Carboxylate;34783-31-8;X84A812XXO;2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4-(2-nitrophenyl)pyridine-3-carboxylic acid;UNII-X84A812XXO;3,5-Pyridinedicarboxylic acid, 2-(hydroxymethyl)-6-methyl-4-(2-nitrophenyl)-, 5-methyl ester;4-(2'-Nitrophenyl)-2-hydroxymethyl-5-methoxycarbonyl-6-methyl-pyridine-3-carboxylic acid;2-(HYDROXYMETHYL)-5-(METHOXYCARBONYL)-6-METHYL-4-(2-NITROPHENYL)PYRIDINE-3-CARBOXYLIC ACID;CHEMBL3544725;SCHEMBL18157025;DTXSID70544729;CHEBI:188176;AKOS040754710;J-019748;2-(Hydroxymethyl)-6-methyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic Acid 5-Methyl Ester;4-(2-Nitrophenyl)-2-hydroxymethyl-5-methoxycarbonyl-6-methylpyridine-3-carboxylic Acid

Chemical Property of Hydroxydehydro Nifedipine Carboxylate

Chemical Property:

• Vapor Pressure: 2E-11mmHg at 25°C
• Melting Point: 177-178 °C (polymorph)
• Refractive Index: 1.629
• Boiling Point: 514.9°C at 760 mmHg
• PKA: 2.41±0.36(Predicted)
• Flash Point: 265.2°C
• PSA: 142.54000
• Density: 1.441g/cm³
• LogP: 2.46550
• Storage Temp.: Amber Vial, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 346.08010079
• Heavy Atom Count: 25
• Complexity: 521

Purity/Quality:

99% ^*data from raw suppliers

Hydroxydehydro Nifedipine Carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=N1)CO)C(=O)O)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
• Uses: A main metabolite of Nifedipine. A main metabolite of Nifedipine

Technology Process of Hydroxydehydro Nifedipine Carboxylate

There total 5 articles about Hydroxydehydro Nifedipine Carboxylate 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: 56.0%

2-Methyl-4-(2-nitrophenyl)-5-oxo-5,7-dihydrofuro<3,4-b>pyridin-3-carbonsaeuremethylester (34785-00-7) → 2-Hydroxymethyl-5-methoxycarbonyl-6-methyl-4-(2-nitrophenyl)-pyridin-3-carbonsaeure (34783-31-8)

Guidance literature:

With potassium hydroxide; In methanol; for 1h; Heating;

DOI:10.1002/ardp.19863190609

Reference yield:

nifedipine (21829-25-4) → 2-Hydroxymethyl-5-methoxycarbonyl-6-methyl-4-(2-nitrophenyl)-pyridin-3-carbonsaeure (34783-31-8) + Oxidized Nifedipine Monomethylester (73372-63-1)

Guidance literature:

With sodium hypochlorite; octabromotetrakis(2,6-dichlorophenyl)porphyrin Fe(III)Cl; In water; acetonitrile; at 80 ℃; for 0.833333h; Microwave irradiation;

Reference yield:

2,6-Dimethyl-4-(2-nitro-phenyl)-1-oxy-pyridine-3,5-dicarboxylic acid dimethyl ester (88434-69-9) → 2-Hydroxymethyl-5-methoxycarbonyl-6-methyl-4-(2-nitrophenyl)-pyridin-3-carbonsaeure (34783-31-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 21 percent / 1 h / 100 °C

2: 26 percent / 25percent aq. HCl / diethyl ether / 24 h

3: 56 percent / 10percent KOH / methanol / 1 h / Heating

With hydrogenchloride; potassium hydroxide; In methanol; diethyl ether;

DOI:10.1002/ardp.19863190609

upstream raw materials:

2-Methyl-4-(2-nitrophenyl)-5-oxo-5,7-dihydrofuro<3,4-b>pyridin-3-carbonsaeuremethylester

nifedipine

2,6-Dimethyl-4-(2-nitro-phenyl)-1-oxy-pyridine-3,5-dicarboxylic acid dimethyl ester

2-Acetoxymethyl-6-methyl-4-(2-nitrophenyl)-pyridin-3,5-dicarbonsaeuredimethylester