CINNOLINE-4-CARBOXYLIC ACID

The 4-Cinnolinecarboxylicacid has CAS registry number 21905-86-2. It belongs to the product categories of Building Blocks; Heterocyclic Building Blocks; Pyridazines. Its EINECS registry number is 244-650-5. Its molecular formula is C₉H₆N₂O₂ and molecular weight is 174.16. What's more, its IUPAC name is Cinnoline-4-carboxylic acid.

Physical properties about the 4-Cinnolinecarboxylicacid are: (1)ACD/LogP: 0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.16; (4)ACD/LogD (pH 7.4): -2.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 52.08 Å²; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 47.2 cm³; (15)Molar Volume: 122.5 cm³; (16)Surface Tension: 75.7 dyne/cm; (17)Density: 1.421 g/cm³; (18)Flash Point: 210.1 °C; (19)Enthalpy of Vaporization: 71.48 kJ/mol; (20)Boiling Point: 423.7 °C at 760 mmHg; (21)Vapour Pressure: 6.18E-08 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce Cinnoline-4-carboxylic acid [7-(2-fluoro-phenyl)-3-methyl-10-oxo-2,3,9,10-tetrahydro-1H-3,8,10a-triaza-cyclohepta[de]naphthalen-9-yl]-amide. This reaction needs reagent 1-Hydroxybenzotriazole. Meanwhile, it needs solvent Dimethylformamide. The reaction time is 30 min with reaction temperature of 0 - 20 °C. The yield is about 72 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1c2ccccc2nnc1
(2) InChI: InChI=1/C9H6N2O2/c12-9(13)7-5-10-11-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)
(3) InChIKey: ZKOMQFDQFTVPBZ-UHFFFAOYAK