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| CAS No.: | 34014-51-2 |
|---|---|
| Name: | 1-OXO-1,2-DIHYDRO-4-ISOQUINOLINECARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C10H7NO3 |
| Molecular Weight: | 189.17 |
| Synonyms: | 1-Oxo-1,2-dihydroisoquinoline-4-carboxylicacid;Isocarbostyril-4-carboxylic acid; |
| Density: | 1.429g/cm3 |
| Melting Point: | 310°C |
| Boiling Point: | 430.6 °C at 760 mmHg |
| Flash Point: | 214.2 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 70.16000 |
| LogP: | 1.22630 |
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Specification
The 1-Oxo-1,2-dihydro-4-isoquinolinecarboxylic acid, with cas registry number 34014-51-2, belongs to the following product categories: pharmacetical. It has the systematic name of 1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid. And it is also called 4-isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-.
Physical properties about this chemical are: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): -0.72; (5)ACD/BCF (pH 5.5): 1.9; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 48.74; (8)ACD/KOC (pH 7.4): 1.73; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 47.61 cm3; (15)Molar Volume: 132.3 cm3; (16)Polarizability: 18.87×10-24cm3; (17)Surface Tension: 62.5 dyne/cm; (18)Enthalpy of Vaporization: 72.32 kJ/mol; (19)Vapour Pressure: 3.53E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C/1=C/NC(=O)c2ccccc\12
(2)InChI: InChI=1/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14)
(3)InChIKey: IMEDZEDITFIMAK-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14)
(5)Std. InChIKey: IMEDZEDITFIMAK-UHFFFAOYSA-N