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59060-16-1

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Basic Information
CAS No.: 59060-16-1
Name: 4-Chloro-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
Article Data: 6
Molecular Structure:
Molecular Structure of 59060-16-1 (4-Chloro-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid)
Formula: C9H8ClN3O2
Molecular Weight: 225.63
Synonyms: 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic acid, 4-chloro-1-ethyl-;
Density: 1.57 g/cm3
Boiling Point: 404.116 °C at 760 mmHg
Flash Point: 198.203 °C
PSA: 68.01000
LogP: 1.80280
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Specification

4-Chloro-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid is an organic compound with the formula C9H8ClN3O2, and its systematic name is the same with the product name. With the CAS registry number 59060-16-1, it is also named as 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic acid, 4-chloro-1-ethyl-. In addition, the molecular weight is 225.63.

Physical properties of 4-Chloro-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid are: (1)ACD/LogP: 1.435; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.54; (4)ACD/LogD (pH 7.4): -1.71; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 68.01 Å2; (13)Index of Refraction: 1.692; (14)Molar Refractivity: 55.105 cm3; (15)Molar Volume: 143.696 cm3; (16)Polarizability: 21.845×10-24cm3; (17)Surface Tension: 59.18 dyne/cm; (18)Density: 1.57 g/cm3; (19)Flash Point: 198.203 °C; (20)Enthalpy of Vaporization: 69.124 kJ/mol; (21)Boiling Point: 404.116 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c2cnc1c(cnn1CC)c2Cl
(2)Std. InChI: InChI=1S/C9H8ClN3O2/c1-2-13-8-5(4-12-13)7(10)6(3-11-8)9(14)15/h3-4H,2H2,1H3,(H,14,15)
(3)Std. InChIKey: RWPIFKZAVJIZQK-UHFFFAOYSA-N