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Basic Information
CAS No.: 117007-52-0
Name: 3-Iodo-7-aza-1H-azaindazole
Article Data: 16
Molecular Structure:
Molecular Structure of 117007-52-0 (3-Iodo-7-aza-1H-azaindazole)
Formula: C6H4IN3
Molecular Weight: 245.022
Synonyms: 3-Iodo-7-aza-1H-azaindazole;3-iodo-1H-pyrazolo[3,4-b]pyridine;3-Iodo-;3-Iodo-1H-pyrazolo[3,4-b]...;1H-Pyrazolo[3,4-b]pyridine, 3-iodo-;3-Iodo-7-aza-1H-indazole
Density: 2.22 g/cm3
Melting Point: 177-179°C
Boiling Point: 379.827 °C at 760 mmHg
Flash Point: 183.513 °C
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 41.57000
LogP: 1.56250
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Specification

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