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1083181-27-4

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Basic Information
CAS No.: 1083181-27-4
Name: ethyl 6-chloro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
Molecular Structure:
Molecular Structure of 1083181-27-4 (ethyl 6-chloro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate)
Formula: C9H8ClN3O2
Molecular Weight: 226.00
Synonyms: ethyl 6-chloro-1H-pyrazolo [3,4-b] pyridine-3-carboxylate; 6-Chloro-1H-pyrazolo[3,4-B]pyridine-3-carboxylic acid ethyl ester
Density: 1.459 g/cm3
Boiling Point: 395.503 °C at 760 mmHg
Flash Point: 192.993 °C
PSA: 67.87000
LogP: 1.78800
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Specification

The CAS registry number of 1H-Pyrazolo[3,4-b]pyridine-3-carboxylic acid, 6-chloro- is 1083181-27-4. This chemical's molecular formula is C9H8ClN3O2 and molecular weight is 226.00. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 6-chloro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate.

Physical properties about 1H-Pyrazolo[3,4-b]pyridine-3-carboxylic acid, 6-chloro-, ethyl ester are: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 0.61; (5)ACD/BCF (pH 5.5): 6.28; (6)ACD/BCF (pH 7.4): 1.11; (7)ACD/KOC (pH 5.5): 127.35; (8)ACD/KOC (pH 7.4): 22.43; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.87 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 56.012 cm3; (15)Molar Volume: 154.669 cm3; (16)Polarizability: 22.205×10-24cm3; (17)Surface Tension: 65.201 dyne/cm; (18)Density: 1.459 g/cm3; (19)Flash Point: 192.993 °C; (20)Enthalpy of Vaporization: 64.567 kJ/mol; (21)Boiling Point: 395.503 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=O)c1c2ccc(nc2[nH]n1)Cl
(2) InChI: InChI=1S/C9H8ClN3O2/c1-2-15-9(14)7-5-3-4-6(10)11-8(5)13-12-7/h3-4H,2H2,1H3,(H,11,12,13)
(3) InChIKey: DDWDCTIHADYWNP-UHFFFAOYSA-N