Unii-I98T8BS72C

Base Information

Chemical Name:Unii-I98T8BS72C
CAS No.:203321-88-4
Molecular Formula:C₂₄H₃₀F₂N₄O₂
Molecular Weight:444.525
Hs Code.:
UNII:I98T8BS72C
DSSTox Substance ID:DTXSID001105956
Nikkaji Number:J1.412.619H
Pharos Ligand ID:9CXNXASCQVKU
ChEMBL ID:CHEMBL69678

Synonyms:(2R)-N-(1-(6-aminopyridin-2-ylmethyl)piperidin-4-yl)-2-((1R)-3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide;2-N-(APPDHP)

Suppliers and Price of Unii-I98T8BS72C

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 1 raw suppliers

Chemical Property of Unii-I98T8BS72C

Chemical Property:

XLogP3:2.9
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:6
Exact Mass:444.23368254
Heavy Atom Count:32
Complexity:638

Purity/Quality:: >98% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:C1CC(CC1C(C2=CC=CC=C2)(C(=O)NC3CCN(CC3)CC4=NC(=CC=C4)N)O)(F)F
Isomeric SMILES:C1CC(C[C@@H]1[C@@](C2=CC=CC=C2)(C(=O)NC3CCN(CC3)CC4=NC(=CC=C4)N)O)(F)F

Technology Process of Unii-I98T8BS72C

There total 17 articles about Unii-I98T8BS72C 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: 83.0%

: 4-amino-1-[(6-aminopyridin-2-yl)methyl]piperidine trihydrochloride

: (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid dicyclohexylamine salt

: 203321-88-4
(2R)-N-[1-(6-Aminopyridin-2-ylmethyl)piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide

Guidance literature:: With sodium hydroxide; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; In n-heptane; acetonitrile; at 30 ℃; for 6h; pH=6 - 6.5;
DOI:10.1021/jo0157425

Reference yield: 75.0%

: 203321-56-6
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid

: 4-amino-1-(6-aminopyridin-2-ylmethyl)piperidine

: 203321-88-4
(2R)-N-[1-(6-Aminopyridin-2-ylmethyl)piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide

Guidance literature:: With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; In chloroform; at 20 ℃; for 14h;
DOI:10.1021/jm0003135

Reference yield:

: 50541-93-0
4-amino-1-benzylpiperidine

: 203321-88-4
(2R)-N-[1-(6-Aminopyridin-2-ylmethyl)piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide

Guidance literature:: Multi-step reaction with 7 steps

1.1: tetrahydrofuran; methanol / 1 h / 10 - 15 °C

2.1: 258 g / H₂ / Pd/C / tetrahydrofuran; methanol / 4 h / 30 °C / 3420.23 - 3800.26 Torr

3.1: toluene; tetrahydrofuran / 0.5 h / 15 - 20 °C

3.2: 80 percent / NaBH(OAc)3 / toluene; tetrahydrofuran; dimethylsulfoxide / 5.5 h / 15 - 20 °C

4.1: 1,1'-bis(diphenylphosphanyl)ferrocene; t-BuONa / Pd(OAc)2 / toluene / 1 h / 78 - 82 °C

5.1: 3600 g / n-butylphosphine; aqueous citric acid / toluene / 0.5 h / 15 - 20 °C

6.1: 92 percent / conc. HCl / methanol / 4 h / 40 °C

7.1: 83 percent / aq. NaOH; HOBt; EDC / heptane; acetonitrile / 6 h / 30 °C / pH 6 - 6.5

With hydrogenchloride; 1,1'-bis-(diphenylphosphino)ferrocene; sodium hydroxide; n-butylphosphine; hydrogen; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; citric acid; sodium t-butanolate; palladium diacetate; palladium on activated charcoal; In tetrahydrofuran; methanol; n-heptane; toluene; acetonitrile;
DOI:10.1021/jo0157425