METHYL 3-(1-PYRROLO)THIOPHENE-2-CARBOXYLATE

The 2-Thiophenecarboxylic acid, 3-(1H-pyrrol-1-yl)-, methyl ester, with the CAS registry number 74772-16-0, is also known as Methyl 3-(1H-pyrrol-1-yl)thiophene-2-carboxylate. This chemical's molecular formula is C₁₀H₉NO₂S and molecular weight is 207.25. What's more, its systematic name is methyl 3-pyrrol-1-ylthiophene-2-carboxylate. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, heat and fire. You should not breathe dust. When using it, you must avoid contact with skin and eyes.

Physical properties of 2-Thiophenecarboxylic acid, 3-(1H-pyrrol-1-yl)-, methyl ester are: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 61.93; (6)ACD/BCF (pH 7.4): 61.93; (7)ACD/KOC (pH 5.5): 667.17; (8)ACD/KOC (pH 7.4): 667.17; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 59.47 Å²; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 57.35 cm³; (15)Molar Volume: 164.7 cm³; (16)Polarizability: 22.73×10^-24cm³; (17)Surface Tension: 47.1 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 162.9 °C; (20)Enthalpy of Vaporization: 58.98 kJ/mol; (21)Boiling Point: 345.7 °C at 760 mmHg; (22)Vapour Pressure: 6.06E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,5-dimethoxy-tetrahydro-furan and 3-amino-thiophene-2-carboxylic acid methyl ester at the temperature of 80 °C. This reaction will need solvent acetic acid with the reaction time of 30 min. The yield is about 76%.

Uses of 2-Thiophenecarboxylic acid, 3-(1H-pyrrol-1-yl)-, methyl ester: it can be used to produce 3-pyrrol-1-yl-thiophene-2-carboxylic acid by heating. It will need reagent 6N NaOH with the reaction time of 2.5 hours. The yield is about 74%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=C(C=CS1)N2C=CC=C2
(2)InChI: InChI=1S/C10H9NO2S/c1-13-10(12)9-8(4-7-14-9)11-5-2-3-6-11/h2-7H,1H3
(3)InChIKey: FYNQCKPHPLFYDN-UHFFFAOYSA-N