2-(3-PYRIDYL)-1,3-THIAZOLE-4-CARBOXYLIC ACID

The 4-Thiazolecarboxylicacid, 2-(3-pyridinyl)- is an organic compound with the formula C₉H₆N₂O₂S. The IUPAC name of this chemical is 3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione. With the CAS registry number 39067-29-3, it is also named as 2-(3-pyridyl)-1,3-thiazole-4-carboxylic acid. The product's categories are Carboxylic Acids; Thiazoles, Isothiazoles & Benzothiazoles; Carboxylic Acids; Thiazoles, Isothiazoles & Benzothiazoles.

Physical properties about 4-Thiazolecarboxylicacid, 2-(3-pyridinyl)- are: (1)ACD/LogP: 1.42; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.08; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 80.32 Å²; (10)Index of Refraction: 1.651; (11)Molar Refractivity: 52.34 cm³; (12)Molar Volume: 143.1 cm³; (13)Polarizability: 20.74×10^-24cm³; (14)Surface Tension: 70 dyne/cm; (15)Density: 1.44 g/cm³; (16)Flash Point: 232.2 °C; (17)Enthalpy of Vaporization: 75.97 kJ/mol; (18)Boiling Point: 460.3 °C at 760 mmHg; (19)Vapour Pressure: 2.87E-09 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, 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)c1nc(sc1)c2cnccc2
(2)InChI: InChI=1/C9H6N2O2S/c12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6/h1-5H,(H,12,13)
(3)InChIKey: FOQFGMAZUTUELM-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C9H6N2O2S/c12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6/h1-5H,(H,12,13)
(5)Std. InChIKey: FOQFGMAZUTUELM-UHFFFAOYSA-N