| Identification | More | [Name]
ISOQUINOLINE-5-CARBOXYLIC ACID | [CAS]
27810-64-6 | [Synonyms]
ISOQUINOLINE-5-CARBOXYLIC ACID
RARECHEM AL BE 1523
Isoquinoline-5-carboxylicacid,96%
5-isoquinolinecarboxylic acid | [EINECS(EC#)]
640-129-5 | [Molecular Formula]
C10H7NO2 | [MDL Number]
MFCD03788744 | [Molecular Weight]
173.17 | [MOL File]
27810-64-6.mol |
| Chemical Properties | Back Directory | [Melting point ]
278-281°C | [Boiling point ]
60-62°C 11mm | [density ]
1.339±0.06 g/cm3(Predicted) | [Fp ]
60-62°C/11mm | [storage temp. ]
Keep in dark place,Sealed in dry,2-8°C | [form ]
solid | [pka]
1.21±0.10(Predicted) | [Appearance]
White to off-white Solid | [BRN ]
129180 | [InChI]
1S/C10H7NO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H,12,13) | [InChIKey]
ZIPLFLRGHZAXSJ-UHFFFAOYSA-N | [SMILES]
OC(=O)c1cccc2cnccc12 | [CAS DataBase Reference]
27810-64-6(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . | [WGK Germany ]
3 | [HS Code ]
2933499090 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Acute Tox. 4 Oral
Eye Irrit. 2 |
| Hazard Information | Back Directory | [Uses]
Isoquinoline-5-carboxylic acid is an isoquinoline derivative. This group of substances can be used as raw materials for organic synthesis in the preparation of other heterocyclic compounds or pharmaceutical products. Studies have shown that its derivative isoquinoline-3-carboxylic acid (IQ3CA) has antimicrobial activity and is a lead compound with antimicrobial properties for plant diseases[1]. | [Synthesis]
The general procedure for the synthesis of isoquinoline-5-carboxylic acid from 5-cyanoisoquinoline was as follows: isoquinoline-5-carbonitrile (6 g, 38.62 mmol) prepared in step (1) was mixed with distilled water (90 mL) and stirred until homogeneous. Concentrated hydrochloric acid solution (15 mL) was slowly added to the reaction system, followed by heating the reaction mixture to 100 °C and continuous stirring for 6 hours. Upon completion of the reaction, the mixture was cooled to room temperature and the pH was adjusted to 5~6 by dropwise addition of N,N-diisopropylethylamine (DIPEA, ca. 40 mL).The resulting suspension was continued to be stirred at room temperature for 3 hr, followed by diafiltration. The collected solid product was dried in an oven at 50 °C to give final isoquinoline-5-carboxylic acid (5.6 g, 84% yield). Mass spectrum (ESI+, m/z): 174 [M+H]+. | [References]
[1] XU Z, DING H, XIN F, et al. Antibacterial Activity and Possibly Made of Action of Isoquinoline-3-Carboxylic Acid[J]. Natural Product Communications, 2024. DOI:10.1177/1934578x241226562. |
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