4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide

Base Information

• Chemical Name: 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide
• CAS No.: 131119-04-5
• Deprecated CAS: 194810-34-9,188295-01-4,187537-82-2,152219-22-2,151028-52-3,1005334-77-9
• Molecular Formula: C₁₆H₂₃N₃O₈
• Molecular Weight: 385.374
• DSSTox Substance ID: DTXSID30927079
• Nikkaji Number: J346.450D
• Wikidata: Q27156110
• NCI Thesaurus Code: C127128
• Mol file: 131119-04-5.mol

Synonyms:4-((methylnitrosoamino)-1-(3-pyridyl)but-1-yl)beta-omega-glucosiduronic acid;NNAL-Gluc;NNAL-O-glucuronide

Chemical Property of 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide

Chemical Property:

• Vapor Pressure: 5.16E-22mmHg at 25°C
• Melting Point: >180°C (dec.)
• Boiling Point: 724.2°Cat760mmHg
• Flash Point: 391.8°C
• PSA: 162.01000
• Density: 1.54g/cm³
• LogP: -0.57510
• Storage Temp.: Amber Vial, -20?C Freezer
• Solubility.: Methanol (Slightly), Water (Slightly)
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 385.14851470
• Heavy Atom Count: 27
• Complexity: 496

Purity/Quality:

97% ^*data from raw suppliers

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol-d5O-β-D-Glucuronide(Major)(MixtureofDiastereomers) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(CCCC(C1=CN=CC=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)N=O
• Isomeric SMILES: CN(CCCC(C1=CN=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)N=O
• Uses: NNAL glucuronide is a metabolite of NNAL and a major metabolite of nicotine. A labelled metabolite of NNAL.

Technology Process of 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide

There total 1 articles about 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 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:

→ [4-(methylnitrosamino)-1-(3-pyridyl)but-1-yl]-β-O-D-glucopyranosiduronic acid (131119-04-5)

Guidance literature:

Refernces