C6H4IN3 3-Iodo-7-Aza-1h-Azaindazole 117007-52-0 White Powder 98% Purity

The 3-Iodo-1H-pyrazolo[3,4-b]pyridine, with the CAS registry number 117007-52-0, is also known as 1H-Pyrazolo[3,4-b]pyridine, 3-iodo-. This chemical's molecular formula is C₆H₄IN₃ and molecular weight is 245.02. Its IUPAC name is called 3-iodo-2H-pyrazolo[3,4-b]pyridine.

Physical properties of 3-Iodo-1H-pyrazolo[3,4-b]pyridine: (1) ACD/LogP: 1.98; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.973; (4) ACD/LogD (pH 7.4): 1.87; (5) ACD/BCF (pH 5.5): 18.586; (6) ACD/BCF (pH 7.4): 14.664; (7) ACD/KOC (pH 5.5): 281.592; (8) ACD/KOC (pH 7.4): 222.163; (9) #H bond acceptors: 3; (10) #H bond donors: 1; (11) Index of Refraction: 1.81; (12) Molar Refractivity: 47.618 cm³; (13) Molar Volume: 110.392 cm³; (14) Surface Tension: 84.418 dyne/cm; (15) Density: 2.22 g/cm³; (16) Flash Point: 183.513 °C; (17) Enthalpy of Vaporization: 60.33 kJ/mol; (18) Boiling Point: 379.827 °C at 760 mmHg; (19) Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) Canonical SMILES: C1=CC2=C(NN=C2N=C1)I
(2) InChI: InChI=1S/C6H4IN3/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H,8,9,10)
(3) InChIKey: TYXAGVKIICJXGF-UHFFFAOYSA-N