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Methyl 3-amino-4-methylthiophene-2-carboxylate

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Name

Methyl 3-amino-4-methylthiophene-2-carboxylate

EINECS 285-060-8
CAS No. 85006-31-1 Density 1.264 g/cm3
Solubility Melting Point 85-88 °C(lit.)
Formula C7H9NO2S Boiling Point 318.6 °C at 760 mmHg
Molecular Weight 171.21 Flash Point 146.5 °C
Transport Information Appearance white to light yellow crystal powder
Safety 26-36-24/25-22 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 85006-31-1 (2-Thiophenecarboxylicacid, 3-amino-4-methyl-, methyl ester) Hazard Symbols IrritantXi
Synonyms

2-Methoxycarbonyl-3-amino-4-methylthiophene;3-Amino-4-methylthiophene-2-carboxylic acid methyl ester;3-Amino-4-methyl-2-thiophene carboxylic acid ester;

 

Methyl 3-amino-4-methylthiophene-2-carboxylate Specification

The Methyl 3-amino-4-methylthiophene-2-carboxylate with cas registry number of 85006-31-1 is also known as 3-Amino-4-methylthiophene-2-carboxylic acid methyl ester. It belongs to the following categories: Esters; Thiophenes & Benzothiophenes; Organic acids; API intermediates; Thiophen. It also has an EINECS registry number which is 285-060-8 with appearance of white to light yellow crystal powder. Besides, both its systematic name and IUPAC name are the same which is called methyl 3-amino-4-methylthiophene-2-carboxylate.

The physical properties about this chemical are: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 2.1; (5)ACD/BCF (pH 5.5): 23.28; (6)ACD/BCF (pH 7.4): 23.29; (7)ACD/KOC (pH 5.5): 331.21; (8)ACD/KOC (pH 7.4): 331.27; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 45.47 cm3; (14)Molar Volume: 135.3 cm3; (15)Surface Tension: 49.3 dyne/cm; (16)Density: 1.264 g/cm3; (17)Flash Point: 146.5 °C; (18)Enthalpy of Vaporization: 56.01 kJ/mol; (19)Boiling Point: 318.6 °C at 760 mmHg; (20)Vapour Pressure: 0.000357 mmHg at 25°C.

Preparation: this chemical can be made by 4-methyl-3-oxo-tetrahydro-thiophene-2-carboxylic acid methyl ester together with reagent MH2OH . HCl and solvent acetonitrile. The reaction time is 5 hours.

Uses of 3-amino-4-methylthiophene-2-carboxylate: it can be used to synthetize 7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione with urea. The reaction occurs at temperature of 200 ℃ with solvent dimethylformamide. The reaction time is 90 min with 77% yield.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Hence, wear suitable protective clothing during using it. And avoid contact with skin and eyes. Do not breathe dust. 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(OC)c1scc(c1N)C;
(2)InChI: InChI=1/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3;
(3)InChIKey: YICRPERKKBDRSP-UHFFFAOYAE

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