4-NITROPYRROLE-2-CARBOXYLIC ACID

The 1H-Pyrrole-2-carboxylicacid, 4-nitro-, with the CAS registry number of 5930-93-8, is also known as 4-Nitropyrrole-2-carboxylic acid. This chemical's molecular formula is C₅H₄N₂O₄ and molecular weight is 156.1. What's more, its systematic name is called 4-Nitro-1H-pyrrole-2-carboxylic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place at room temperature. Meanwhile, it should be avoided contact with light.

Physical properties about 1H-Pyrrole-2-carboxylicacid, 4-nitro- are: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.28; (4)ACD/LogD (pH 7.4): -2.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 77.05 Å²; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 34.16 cm³; (15)Molar Volume: 92.1 cm³; (16)Surface Tension: 90.9 dyne/cm; (17)Density: 1.694 g/cm³; (18)Flash Point: 217.4 °C; (19)Enthalpy of Vaporization: 72.96 kJ/mol; (20)Boiling Point: 435.8 °C at 760 mmHg; (21)Vapour Pressure: 2.29E-08 mmHg at 25 °C.

Preparation: this chemical is prepared by 4-Nitro-pyrrole-2-carboxylic acid methyl ester. The reaction needs reagent aq. NaOH and solvent Tetrahydrofuran. The yield is about 75 %.

Uses: it is used to produce other chemicals. For example, it is used to produce {4-[(4-Nitro-1H-pyrrole-2-carbonyl)-amino]-benzyl}-carbamic acid tert-butyl ester. This reaction needs reagents PyBOP and DIPEA. Meanwhile, it needs solvent Dimethylformamide. The yield is about 50 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cc([N+](=O)[O-])cn1
(2) InChI: InChI=1/C5H4N2O4/c8-5(9)4-1-3(2-6-4)7(10)11/h1-2,6H,(H,8,9)
(3) InChIKey: SNWGRRCTCGASCN-UHFFFAOYAM