Product Name

6H-Pyrazolo[3,4-c]pyridine-3,6-dicarboxylicacid, 1,4,5,7-tetrahydro-, 6-(1,1-dimethylethyl) ester Specification

The 6H-Pyrazolo[3,4-c]pyridine-3,6-dicarboxylicacid, 1,4,5,7-tetrahydro-, 6-(1,1-dimethylethyl) ester, with the CAS registry number 821785-76-6, is also known as 1,4,5,7-Tetrahydro-6H-pyrazolo[3,4-c]pyridine-3,6-dicarboxylic acid 6-(1,1-dimethylethyl) ester. This chemical's molecular formula is C12H17N3O4 and molecular weight is 267.2811. What's more, its systematic name is called 6-(tert-Butoxycarbonyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine-3-carboxylic acid.

Physical properties about 6H-Pyrazolo[3,4-c]pyridine-3,6-dicarboxylicacid, 1,4,5,7-tetrahydro-, 6-(1,1-dimethylethyl) ester are: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 95.52 Å2; (11)Index of Refraction: 1.582; (12)Molar Refractivity: 66.263 cm3; (13)Molar Volume: 198.582 cm3; (14)Surface Tension: 62.506 dyne/cm; (15)Density: 1.346 g/cm3; (16)Flash Point: 254.374 °C; (17)Enthalpy of Vaporization: 80.55 kJ/mol; (18)Boiling Point: 496.996 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)N1CCc2c(C1)nnc2C(O)=O
(2) InChI: InChI=1/C12H17N3O4/c1-12(2,3)19-11(18)15-5-4-7-8(6-15)13-14-9(7)10(16)17/h4-6H2,1-3H3,(H,13,14)(H,16,17)
(3) InChIKey: IHDFHXCBQLIARA-UHFFFAOYAX

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