Methyl 5-bromo-2-hydroxyisonicotinate (913836-17-6)

The Methyl 5-bromo-2-hydroxyisonicotinate with the CAS number 913836-17-6 is alos called 4-pyridinecarboxylic acid, 5-bromo-2-hydroxy-, methyl ester. The systematic name is methyl 5-bromo-2-hydroxy-pyridine-4-carboxylate. Its molecular formula is C₇H₆BrNO₃. This chemical belongs to the following product categories: (1)blocks; (2)Pyridines.

The properties of the chemical are: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 0.46 ; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 59.42 Å²; (9)Index of Refraction: 1.591; (10)Molar Refractivity: 45.68 cm³; (11)Molar Volume: 135.1 cm³; (12)Polarizability: 18.11×10^-24cm³; (13)Surface Tension: 57.2 dyne/cm; (14)Enthalpy of Vaporization: 67.73 kJ/mol; (15)Vapour Pressure: 5.3×10^-7 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cc(ncc1Br)O
(2)InChI: InChI=1/C7H6BrNO3/c1-12-7(11)4-2-6(10)9-3-5(4)8/h2-3H,1H3,(H,9,10)
(3)InChIKey: XOMMLGBSSAVOET-UHFFFAOYAW