1-Isoquinolinecarboxamide

Base Information

• Chemical Name: 1-Isoquinolinecarboxamide
• CAS No.: 1436-44-8
• Molecular Formula: C10H8 N2 O
• Molecular Weight: 172.186
• Hs Code.: 2933499090
• NSC Number: 115632
• UNII: NAT834YRF9
• DSSTox Substance ID: DTXSID60162476
• Nikkaji Number: J1.410.662F
• Wikidata: Q83031156
• ChEMBL ID: CHEMBL1874587
• Mol file: 1436-44-8.mol

Synonyms:isoquinoline-1-carboxamide;1436-44-8;1-Isoquinolinecarboxamide;Isoquinaldamide;Isoquinoline-1-carboxylic acid amide;MLS002704287;NSC 115632;NSC-115632;isoquinoline amide;NSC115632;isoquinoline carboxamide;1-Isoquinolinecarboxamide #;NAT834YRF9;SCHEMBL111310;CHEMBL1874587;DTXSID60162476;BAA43644;MFCD00160679;AKOS010957153;SB33628;SMR001570990;CS-0341060;FT-0744698;Z844458968

Chemical Property of 1-Isoquinolinecarboxamide

Chemical Property:

• Vapor Pressure: 5.7E-08mmHg at 25°C
• Boiling Point: 440.9°Cat760mmHg
• Flash Point: 220.4°C
• PSA: 55.98000
• Density: 1.27g/cm³
• LogP: 2.03400
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 172.063662883
• Heavy Atom Count: 13
• Complexity: 205

Purity/Quality:

98%min ^*data from raw suppliers

Isoquinoline-1-carboxylicacidamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Isoquinolinecarboxamide

There total 13 articles about 1-Isoquinolinecarboxamide 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: 98.0%

1-isoquinolinecarbonitrile (1198-30-7) → isoquinoline-1-carboxamide (1436-44-8)

Guidance literature:

With manganese(IV) oxide; water; In isopropyl alcohol; at 70 ℃; for 0.25h; under 5171.62 Torr;

DOI:10.1021/ol403591c

Reference yield: 89.0%

isoquinoline (119-65-3) + semicarbazide hydrochloride (563-41-7) → isoquinoline-1-carboxamide (1436-44-8)

Guidance literature:

With tert.-butylhydroperoxide; copper(II) carbonate; aluminum (III) chloride; In water; dimethyl sulfoxide; at 70 ℃; for 12h; Reagent/catalyst; Solvent; regioselective reaction; Catalytic behavior;

DOI:10.1021/acs.orglett.7b02312

Reference yield: 52.0%

as-triazino<6,1-a>isoquinolinium-1-olate (136114-17-5) → isoquinoline-1-carboxamide (1436-44-8)

Guidance literature:

In methanol; at 20 ℃; for 8h; Irradiation;

upstream raw materials:

1-isoquinolinecarbonitrile

2-benzoyl-1-cyano-1,2-dihydroisoquinoline

isoquinoline

formamide

Downstream raw materials:

3-(2-phenylethenyl)-1,5,6,10b-tetrahydroimidazo<5,1a>isoquinoline

[(isoquinolin-1-yl)methyl]amine

1-isoquinolinecarbonitrile

Refernces

• 1、 Minisci, Francesco,Recupero, Francesco,Punta, Carlo,Gambarotti, Cristian,Antonietti, Fabrizio,Fontana, Francesca,Pedulli, Gian Franco. "A novel, selective free-radical carbamoylation of heteroaromatic bases by Ce(IV) oxidation of formamide, catalysed by N-hydroxyphthalimide". . p. 2496 - 2497. Retrieved 2002.
• 2、 Davis. "-". . p. 376,377. Retrieved 1960.
• 3、 He, Zeng-Yang,Huang, Chao-Fan,Tian, Shi-Kai. "Highly Regioselective Carbamoylation of Electron-Deficient Nitrogen Heteroarenes with Hydrazinecarboxamides". supporting information. p. 4850 - 4853. Retrieved 2017/09/23.