Pyridoxine-4,5-cyclic phosphate

Base Information

• Chemical Name: Pyridoxine-4,5-cyclic phosphate
• CAS No.: 14141-47-0
• Molecular Formula: C8H10 N O5 P
• Molecular Weight: 231.14
• DSSTox Substance ID: DTXSID10398248
• Nikkaji Number: J1.487.519K,J33.567C
• Wikidata: Q27087770
• Pharos Ligand ID: N5HYW6F65ZWH
• ChEMBL ID: CHEMBL74121
• Mol file: 14141-47-0.mol

Synonyms:MRS 2219;MRS-2219

Chemical Property of Pyridoxine-4,5-cyclic phosphate

Chemical Property:

• Boiling Point: 479.0±55.0 °C(Predicted)
• PKA: 1.05±0.20(Predicted)
• PSA: 98.69000
• Density: 1.58±0.1 g/cm3(Predicted)
• LogP: 1.24280
• Storage Temp.: Desiccate at +4°C
• XLogP3: -1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 231.02965942
• Heavy Atom Count: 15
• Complexity: 286

Purity/Quality:

≥99% by HPLC ^*data from raw suppliers

MRS 2219 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC=C2COP(=O)(OCC2=C1O)O
• Uses: MRS 2219 is a cyclic pyridoxine-alpha4, 5-monophosphate compound.

Technology Process of Pyridoxine-4,5-cyclic phosphate

There total 2 articles about Pyridoxine-4,5-cyclic phosphate 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:

5-hydroxy-6-methyl-3,4-pyridinedimethanol (65-23-6) → MRS 2219 (14141-47-0)

Guidance literature:

With trimethylsilylphosphate; water; Multistep reaction; 1.) benzene, 40 deg C, 2 d, 2.) 40 deg C, 30 min;

DOI:10.1021/jm980183o

Reference yield:

→ MRS 2219 (14141-47-0)

Guidance literature:

Reference yield: 43.0%

MRS 2219 (14141-47-0) + 4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) → 4-(4,7-dihydroxy-3-methyl-7-oxo-5,9-dihydro-6,8-dioxa-2-aza-7λ5-phospha-benzocyclohepten-1-ylazo)-benzoic acid

Guidance literature:

4-amino-benzoic acid; With hydrogenchloride; sodium carbonate; sodium nitrite; at 0 ℃; for 0.166667h;

MRS 2219; With sodium hydroxide; pH=10 - 11; Further stages.;

DOI:10.1021/jm9904203

upstream raw materials:

5-hydroxy-6-methyl-3,4-pyridinedimethanol

Refernces