CAS No.800401-71-2,5-bromo-1H-pyrrolo[2,3-c] pyridine-2-carboxylic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	800401-71-2
Name:	5-bromo-1H-pyrrolo[2,3-c] pyridine-2-carboxylic acid
Article Data:	2

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