Isoquinoline-5-carboxylic acid

Base Information

• Chemical Name: Isoquinoline-5-carboxylic acid
• CAS No.: 27810-64-6
• Molecular Formula: C10H7NO2
• Molecular Weight: 173.171
• Hs Code.: 2933499090
• European Community (EC) Number: 640-129-5
• NSC Number: 92776
• DSSTox Substance ID: DTXSID60950491
• Wikidata: Q72486435
• Mol file: 27810-64-6.mol

Synonyms:Isoquinoline-5-carboxylic acid;27810-64-6;5-Isoquinolinecarboxylic acid;MFCD03788744;DS-1442;SCHEMBL117921;DTXSID60950491;ZIPLFLRGHZAXSJ-UHFFFAOYSA-N;BCP23468;NSC92776;BBL101640;NSC-92776;STL555436;Isoquinoline-5-carboxylic acid, 95%;AKOS000320287;AB16077;AC-2633;FS-3413;5-Isoquinolinecarboxylic acid, AldrichCPR;SY002346;CS-0006098;FT-0602179;EN300-77907;A24758;F2124-1121;Z1192357300

Chemical Property of Isoquinoline-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 2.64E-07mmHg at 25°C
• Melting Point: 278-281ºC
• Refractive Index: 1.684
• Boiling Point: 405.6 °C at 760 mmHg
• PKA: 1.21±0.10(Predicted)
• Flash Point: 199.1 °C
• PSA: 50.19000
• Density: 1.339 g/cm³
• LogP: 1.93300
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 173.047678466
• Heavy Atom Count: 13
• Complexity: 205

Purity/Quality:

99% ^*data from raw suppliers

Isoquinoline-5-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-36-22
• Safety Statements: 26-36/37/39-22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=CN=C2)C(=C1)C(=O)O

Technology Process of Isoquinoline-5-carboxylic acid

There total 8 articles about Isoquinoline-5-carboxylic acid 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: 84.0%

isoquinoline-5-carbonitrile (27655-41-0) → isoquinoline-5-carboxylic acid (27810-64-6)

Guidance literature:

With hydrogenchloride; water; In water; at 100 ℃; for 6h;

Reference yield: 78.0%

→ isoquinoline-5-carboxylic acid (27810-64-6)

Guidance literature:

Reference yield:

(3-bromo-benzylidenamino)-acetaldehyde diethylacetal (63927-20-8) → isoquinoline-7-carboxylic acid (221050-96-0) + isoquinoline-5-carboxylic acid (27810-64-6)

Guidance literature:

With sulfuric acid; phosphorus pentoxide; at 160 ℃; Erhitzen des Reaktionsprodukts mit CuCN auf 250grad und Erhitzen des Reaktionsprodukts mit wss. HCl;

DOI:10.1021/ja01870a059

upstream raw materials:

isoquinoline-5-carbonitrile

(3-bromo-benzylidenamino)-acetaldehyde diethylacetal

m-bromobenzoic aldehyde

5-bromoisoquinoline

Downstream raw materials:

methyl isoquinoline-5-carboxylate

benzene-1,2,3-tricarboxlic acid

C₁₈H₈Cl₃N₅S

C₂₆H₂₉N₃O₃