Butinoline

Base Information

• Chemical Name: Butinoline
• CAS No.: 968-63-8
• Molecular Formula: C20H21 N O
• Molecular Weight: 291.393
• Hs Code.: 2933990090
• UNII: G216926E9T
• DSSTox Substance ID: DTXSID3046295
• Nikkaji Number: J7.200A
• Wikipedia: Butinoline
• Wikidata: Q5002527
• NCI Thesaurus Code: C78064
• ChEMBL ID: CHEMBL1442660
• Mol file: 968-63-8.mol

Synonyms:Butinoline;968-63-8;Butinoline [INN];1,1-Diphenyl-4-(1-pyrrolidinyl)-2-butyn-1-ol;Butinolina;Butinolinum;Butinolinum [INN-Latin];1,1-diphenyl-4-(pyrrolidin-1-yl)but-2-yn-1-ol;Butinolina [INN-Spanish];1,1-diphenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol;2-Butyn-1-ol, 1,1-diphenyl-4-(1-pyrrolidinyl)-;BRN 1388528;budifin;DTXSID3046295;UNII-G216926E9T;1,1-Diphenyl-4-pyrrolidino-1'-yl but-2-yn-1-ol;G216926E9T;NCGC00160677-01;Butinoline phosphate;5-20-01-00255 (Beilstein Handbook Reference);DTXCID1026295;Benzenemethanol, alpha-phenyl-alpha-(3-(1-pyrrolidinyl)-1-propynyl)-;CAS-968-63-8;Butinolin;Benzenemethanol, .alpha.-phenyl-.alpha.-(3-(1-pyrrolidinyl)-1-propynyl)-;Benzenemethanol, .alpha.-phenyl-.alpha.-[3-(1-pyrrolidinyl)-1-propynyl]-;Cambridge id 6736893;BUTINOLINE [WHO-DD];Oprea1_030856;Oprea1_711537;MLS000876832;SCHEMBL152033;CHEMBL1442660;CHEBI:135213;HMS2966E14;BCP13600;Tox21_111980;MFCD00865199;STK183812;AKOS000574607;Tox21_111980_1;HY-W276446;NCGC00160677-02;LS-47504;SMR000673582;CS-0321601;EU-0052764;N-CHLOROACETYL-DL-2-AMINO-N-BUTYRICACID;AB00117777-01;SR-01000532456;Q5002527;SR-01000532456-1

Chemical Property of Butinoline

Chemical Property:

• Vapor Pressure: 7.62E-10mmHg at 25°C
• Melting Point: 152 °C
• Boiling Point: 475.4°Cat760mmHg
• PKA: 11.39±0.29(Predicted)
• Flash Point: 247.8°C
• PSA: 23.47000
• Density: 1.139g/cm³
• LogP: 2.95960
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 291.162314293
• Heavy Atom Count: 22
• Complexity: 382

Purity/Quality:

99% ^*data from raw suppliers

1,1-DIPHENYL-4-(1-PYRROLIDINYL)-2-BUTYN-1-OL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(C1)CC#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O

Technology Process of Butinoline

There total 13 articles about Butinoline 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:

C57H56N4O4(2+)*2Br(1-) (80381-85-7) → formaldehyd (50-00-0,30525-89-4,61233-19-0) + 1,1-diphenyl-4-(pyrrolidin-1-yl)but-2-yn-1-ol (968-63-8) + phenythoin (57-41-0)

Guidance literature:

With buffer; pH 8.74; In water; at 37 ℃; Rate constant; other pH;

DOI:10.1007/BF00758589

Reference yield:

1-(2,5-Dioxo-pyrrolidin-1-ylmethyl)-1-(4-hydroxy-4,4-diphenyl-but-2-ynyl)-pyrrolidinium; chloride (80381-83-5) → Succinimide (123-56-8,89963-74-6) + formaldehyd (50-00-0,30525-89-4,61233-19-0) + 1,1-diphenyl-4-(pyrrolidin-1-yl)but-2-yn-1-ol (968-63-8)

Guidance literature:

With buffer; pH 9.71; In water; at 22 ℃; Rate constant; other pH, other temp.;

DOI:10.1007/BF00758589

Reference yield:

N-(4,4-Diphenyl-4-hydroxy-2-butynyl)-N-phthalimidomethyl pyrrolidinium chloride (80381-84-6) → phthalimide (136918-14-4,85-41-6) + formaldehyd (50-00-0,30525-89-4,61233-19-0) + 1,1-diphenyl-4-(pyrrolidin-1-yl)but-2-yn-1-ol (968-63-8)

Guidance literature:

With buffer; pH 8.74; In water; at 22 ℃; Rate constant; other pH, other temp.;

DOI:10.1007/BF00758589

upstream raw materials:

1-(2,2-Dimethyl-propionyloxymethyl)-1-(4-hydroxy-4,4-diphenyl-but-2-ynyl)-pyrrolidinium; chloride

1-(2,5-Dioxo-pyrrolidin-1-ylmethyl)-1-(4-hydroxy-4,4-diphenyl-but-2-ynyl)-pyrrolidinium; chloride

N-(4,4-Diphenyl-4-hydroxy-2-butynyl)-N-phthalimidomethyl pyrrolidinium chloride

C₅₇H₅₆N₄O₄⁽²⁺⁾*2Br^(1-)

Downstream raw materials:

1-(2,5-Dioxo-pyrrolidin-1-ylmethyl)-1-(4-hydroxy-4,4-diphenyl-but-2-ynyl)-pyrrolidinium; chloride

N-(4,4-Diphenyl-4-hydroxy-2-butynyl)-N-phthalimidomethyl pyrrolidinium chloride

C₅₄H₅₆N₄O₅⁽²⁺⁾*2Br^(1-)

C₄₉H₅₀N₄O₃⁽²⁺⁾*2Cl^(1-)

Refernces

• 1、 Vinogradova, N. D.,Kuznetsov, S. G.,Chigareva, S. M.. "QUATERNARY AMMONIUM SALTS WITH A LABILE N-C BOND AS PRECURSORS OF MEDICINAL COMPOUNDS. II. COMPOUNDS WITH A LABILE N-CH2+N GROUPING". . p. 561 - 566. Retrieved 2007/10/02.