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| CAS No.: | 800401-71-2 |
|---|---|
| Name: | 5-bromo-1H-pyrrolo[2,3-c] pyridine-2-carboxylic acid |
| Article Data: | 2 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C8H5BrN2O2 |
| Molecular Weight: | 241.044 |
| Synonyms: | 5-Bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid; |
| Density: | 1.947 g/cm3 |
| Boiling Point: | 523.965 °C at 760 mmHg |
| Flash Point: | 270.684 °C |
| PSA: | 65.98000 |
| LogP: | 2.02360 |
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Specification
The 1H-Pyrrolo[2,3-c]pyridine-2-carboxylicacid, 5-bromo-, with the CAS registry number 800401-71-2, is also known as 5-Bromo-1H-pyrrolo[2,3-c]. This chemical's molecular formula is C8H5BrN2O2 and molecular weight is 241.044. What's more, both its IUPAC name and systematic name are the same which is called 5-Bromo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid.
Physical properties about 1H-Pyrrolo[2,3-c]pyridine-2-carboxylicacid, 5-bromo- are: (1)ACD/LogP: 1.71; (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): 2.518; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 65.98 Å2; (11)Index of Refraction: 1.766; (12)Molar Refractivity: 51.24 cm3; (13)Molar Volume: 123.81 cm3; (14)Surface Tension: 86.41 dyne/cm; (15)Density: 1.947 g/cm3; (16)Flash Point: 270.684 °C; (17)Enthalpy of Vaporization: 83.98 kJ/mol; (18)Boiling Point: 523.965 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1c2cc(ncc2[nH]c1C(=O)O)Br
(2) InChI: InChI=1/C8H5BrN2O2/c9-7-2-4-1-5(8(12)13)11-6(4)3-10-7/h1-3,11H,(H,12,13)
(3) InChIKey: NNWNNQTUZYVQRK-UHFFFAOYAB