CID 222696

Base Information

• Chemical Name: CID 222696
• CAS No.: 63870-39-3
• Molecular Formula: C3H6N4O
• Molecular Weight: 114.11
• Hs Code.: 2933990090
• NSC Number: 9441
• DSSTox Substance ID: DTXSID90886653
• ChEMBL ID: CHEMBL1713261
• Mol file: 63870-39-3.mol

Synonyms:63870-39-3;(3-Amino-1H-1,2,4-triazol-5-yl)methanol compound with 2-hydroxyacetic acid;MLS000737907;NSC9441;SCHEMBL3988303;SCHEMBL9822065;CHEMBL1713261;DTXSID90886653;(3-amino-1H-1,2,4-triazol-5-yl)methanol 2-hydroxyacetate;HMS2885G22;NSC-9441;MFCD28369520;CS-W007176;DS-8806;NCGC00247646-01;SMR000528084;3-amino-5-hydroxymethyl-s-triazole glycolate;(3-amino-1H-1,2,4-triazol-5-yl)methanol;2-hydroxyacetic acid;(3-Amino-1H-1,2,4-triazol-5-yl)methanolcompoundwith2-hydroxyaceticacid

Chemical Property of CID 222696

Chemical Property:

• Vapor Pressure: 2.62E-09mmHg at 25°C
• Melting Point: 114-115 °C(Solv: ethanol (64-17-5))
• Refractive Index: 1.712
• Boiling Point: 461.3 °C at 760 mmHg
• Flash Point: 232.8 °C
• PSA: 87.82000
• Density: 1.623 g/cm³
• LogP: -0.53960
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 190.07020481
• Heavy Atom Count: 13
• Complexity: 118

Purity/Quality:

NLT 98% ^*data from raw suppliers

(3-Amino-1H-1,2,4-triazol-5-yl)methanolcompoundwith2-hydroxyaceticacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C1=NC(=NN1)N)O.C(C(=O)O)O

Technology Process of CID 222696

There total 1 articles about CID 222696 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: 85.0%

glycolic Acid (79-14-1) + aminoguanidine bicarbonate (2582-30-1) → (5-amino-1H-[1,2,4]triazol-3-yl)-methanol; glycolate (63870-39-3)

Guidance literature:

In water; at 25 - 108 ℃; for 22.1h;

Reference yield: 83.7%

(5-amino-1H-[1,2,4]triazol-3-yl)-methanol; glycolate (63870-39-3) + acetylacetone (123-54-6,81235-32-7) → (5,7-dimethyl- [1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanol (54535-00-1)

Guidance literature:

In ethanol; acetic acid; for 20h; Heating / reflux;

Reference yield:

(5-amino-1H-[1,2,4]triazol-3-yl)-methanol; glycolate (63870-39-3) → (R)-2-(4-(2-(2-cyclopentyl-5-((5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl)-4-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-2-fluorophenyl)-2-methylpropanenitrile + (S)-2-(4-(2-(2-cyclopentyl-5-((5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl)-4-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-2-fluorophenyl)-2-methylpropanenitrile

Guidance literature:

Multi-step reaction with 3 steps

1: acetic acid / ethanol / Inert atmosphere

2: [bis(acetoxy)iodo]benzene; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical / dichloromethane / 7 h / 33.5 °C / Inert atmosphere; Large scale

3: borane-ammonia complex / Inert atmosphere

With borane-ammonia complex; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; [bis(acetoxy)iodo]benzene; acetic acid; In ethanol; dichloromethane;

DOI:10.1021/op0600761

upstream raw materials:

glycolic Acid

aminoguanidine bicarbonate

Downstream raw materials:

(5,7-dimethyl- [1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanol

5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbaldehyde

Refernces

• 1、 -. "METHODS FOR THE PREPARATION OF HCV POLYMERASE INHIBITORS". Page/Page column 54-55. . Retrieved 2008/06/13.
• 2、 -. "INHIBITORS OF HEPATITIS C VIRUS RNA-DEPENDENT RNA POLYMERASE, AND COMPOSITIONS AND TREATMENTS USING THE SAME". Page 300. . Retrieved 2008/06/13.