Isoquinolin-1-ylmethanol

Base Information

• Chemical Name: Isoquinolin-1-ylmethanol
• CAS No.: 27311-63-3
• Molecular Formula: C10H9NO
• Molecular Weight: 159.188
• Hs Code.: 2933499090
• European Community (EC) Number: 803-516-1
• DSSTox Substance ID: DTXSID00379920
• Wikidata: Q82169952
• Mol file: 27311-63-3.mol

Synonyms:isoquinolin-1-ylmethanol;27311-63-3;1-Isoquinolinemethanol;(Isoquinolin-1-yl)methanol;1-isoquinolinylmethanol;Isoquinolin-1-Yl-Methanol;isoquinolylmethanol;1-hydroxymethyl-isoquinoline;Oprea1_707396;SCHEMBL243298;DTXSID00379920;HQABEHZXAJHCLV-UHFFFAOYSA-N;1-isoquinolinemethanol, AldrichCPR;CBA31163;MFCD03086097;AKOS000268310;AB89596;AS-37781;CS-0072985;FT-0607987;A819007;F2124-0014

Chemical Property of Isoquinolin-1-ylmethanol

Chemical Property:

• Vapor Pressure: 4.82E-05mmHg at 25°C
• Melting Point: 80ºC
• Refractive Index: 1.667
• Boiling Point: 335.1 °C at 760 mmHg
• PKA: 13.48±0.10(Predicted)
• Flash Point: 156.5 °C
• PSA: 33.12000
• Density: 1.218 g/cm³
• LogP: 1.72710
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 159.068413911
• Heavy Atom Count: 12
• Complexity: 149

Purity/Quality:

98%min ^*data from raw suppliers

Isoquinolin-1-ylmethanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=CN=C2CO

Technology Process of Isoquinolin-1-ylmethanol

There total 11 articles about Isoquinolin-1-ylmethanol 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: 88.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-benzoyl-1-cyano-1,2-dihydroisoquinoline (844-25-7,55839-33-3) → 1-Hydroxymethyl-isoquinoline (27311-63-3)

Guidance literature:

formaldehyd; 2-benzoyl-1-cyano-1,2-dihydroisoquinoline; With sodium hydride; In N,N-dimethyl-formamide; at -10 ℃; for 1h;

With sodium hydroxide; ethanol; water; for 0.25h; Heating / reflux;

Reference yield: 85.0%

methyl isoquinoline-1-carboxylate (27104-72-9) → 1-Hydroxymethyl-isoquinoline (27311-63-3)

Guidance literature:

With sodium tetrahydroborate; lithium chloride; In tetrahydrofuran; ethanol; at 20 ℃; for 17h;

DOI:10.1021/ol050944z

Reference yield: 75.0%

ethyl isoquinoline-1-carboxylate (50458-78-1) → 1-Hydroxymethyl-isoquinoline (27311-63-3)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 1.5h; Heating;

upstream raw materials:

isoquinoline-1-carbaldehyde

ethyl isoquinoline-1-carboxylate

[1,2,3]triazolo[5,1-a]isoquinoline

methyl isoquinoline-1-carboxylate

Downstream raw materials:

(1,2,3,4-tetrahydroisoquinolin-1-yl)methanol

isoquinoline-1-carbaldehyde

1-methylisoquinoline

1-chloromethyl-isoquinoline

Refernces

• 1、 Vijeta, Arjun,Reisner, Erwin. "Carbon nitride as a heterogeneous visible-light photocatalyst for the Minisci reaction and coupling to H2 production". . p. 14007 - 14010. Retrieved 2019.
• 2、 -. "INHIBITORS OF MLH1 AND/OR PMS2 FOR CANCER TREATMENT". Paragraph 00513-00514. . Retrieved 2021/12/28.
• 3、 -. "ADENOSINE RECEPTOR BINDING COMPOUNDS". Paragraph 00660-00661. . Retrieved 2020/02/06.