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Basic Information
CAS No.: 116855-08-4
Name: 1H-Pyrazolo[3,4-b]pyridine-3-carboxylicacid(9CI)
Article Data: 7
Molecular Structure:
Molecular Structure of 116855-08-4 (1H-Pyrazolo[3,4-b]pyridine-3-carboxylicacid(9CI))
Formula: C7H5N3O2
Molecular Weight: 163.136
Synonyms: pyrazolo[5,4-b]pyridine-3-carboxylic acid;
Density: 1.618 g/cm3
Melting Point: 265-270℃ (DEC.)
Boiling Point: 475.059 °C at 760 mmHg
Flash Point: 241.107 °C
Risk Codes: 20/21/22
Safety: 24/25-36/37
PSA: 78.87000
LogP: 0.65610
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  • 1H-Pyrazolo[3,4-b]pyridine-3-carboxylicacid

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    1H-Pyrazolo[3,4-b]pyridine-3-carboxylicacid

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    1H-Pyrazolo[3,4-b]pyridine-3-carboxylic acid

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    1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

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Specification

The 1H-Pyrazolo[3,4-b]pyridine-3-carboxylicacid, with the CAS registry number 116855-08-4, is also known as pyrazolo[5,4-b]pyridine-3-carboxylic acid. It belongs to the product category of Glycinescaffold. This chemical's molecular formula is C7H5N3O2 and molecular weight is 163.13. What's more, its systematic name is 1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid.

Physical properties of 1H-Pyrazolo[3,4-b]pyridine-3-carboxylicacid are: (1)ACD/LogP: 1.15; (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: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 78.87 Å2; (11)Index of Refraction: 1.763; (12)Molar Refractivity: 41.641 cm3; (13)Molar Volume: 100.849 cm3; (14)Polarizability: 16.508×10-24 cm3; (15)Surface Tension: 102.817 dyne/cm; (16)Density: 1.618 g/cm3; (17)Flash Point: 241.107 °C; (18)Enthalpy of Vaporization: 77.797 kJ/mol; (19)Boiling Point: 475.059 °C at 760 mmHg; (20)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)C(=O)O
(2)InChI: InChI=1S/C7H5N3O2/c11-7(12)5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H,11,12)(H,8,9,10)
(3)InChIKey: UFKAACYLUOQSFH-UHFFFAOYSA-N