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| CAS No.: | 27810-64-6 |
|---|---|
| Name: | Isoquinoline-5-carboxylic acid |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C10H7NO2 |
| Molecular Weight: | 173.171 |
| Synonyms: | 5-Carboxyisoquinoline;NSC 92776;5-Isoquinolinecarboxylicacid; |
| EINECS: | -0 |
| Density: | 1.339 g/cm3 |
| Melting Point: | 278-281ºC |
| Boiling Point: | 405.6 °C at 760 mmHg |
| Flash Point: | 199.1 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 36/37/38-36-22 |
| Safety: | 26-36/37/39-22 |
| PSA: | 50.19000 |
| LogP: | 1.93300 |
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Specification
The Isoquinoline-5-carboxylic acid, with the CAS registry number 27810-64-6, is also known as 5-Carboxyisoquinoline. It belongs to the product categories of Acids and Derivatives; Heterocycles; Isoquinoline Derivertives; Building Blocks; Isoquinoline. This chemical's molecular formula is C10H7NO2 and molecular weight is 173.17. What's more, both its IUPAC name and systematic name are the same which is called Isoquinoline-5-carboxylic acid. This chemical should be kept in a cool and dry place.
Physical properties about Isoquinoline-5-carboxylic acid are: (1) ACD/LogP: 1.63; (2) # of Rule of 5 Violations: 0; (3) ACD/BCF (pH 5.5): 1; (4) ACD/BCF (pH 7.4): 1; (5) ACD/KOC (pH 5.5): 1; (6) ACD/KOC (pH 7.4): 1; (7) #H bond acceptors: 3; (8) #H bond donors: 1; (9) #Freely Rotating Bonds: 1; (10) Polar Surface Area: 39.19 Å2; (11) Index of Refraction: 1.684; (12) Molar Refractivity: 49.11 cm3; (13) Molar Volume: 129.3 cm3; (14) Surface Tension: 65.1 dyne/cm; (15) Density: 1.339 g/cm3; (16) Flash Point: 199.1 °C; (17) Enthalpy of Vaporization: 69.3 kJ/mol; (18) Boiling Point: 405.6 °C at 760 mmHg; (19) Vapour Pressure: 2.64E-07 mmHg at 25°C; (20) Melting Point: 278-281 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cccc2c1ccnc2
(2) InChI: InChI=1/C10H7NO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H,12,13)
(3) InChIKey: ZIPLFLRGHZAXSJ-UHFFFAOYAP