Methyl 3-amino-2-thiophenecarboxylate

The Methyl 3-amino-2-thenoate is an organic compound with the formula C₆H₇NO₂S. The IUPAC name of this chemical is methyl 3-aminothiophene-2-carboxylate. With the CAS registry number 22288-78-4, it is also named as 2-Thiophenecarboxylic acid, 3-amino-, methyl ester. The product's categories are Amino Acids and Derivatives; Heterocycles; Sulphur Derivatives; Intermediatesoftenoxicam;Esters; Thiophenes & Benzothiophenes; Thiophene & Benzothiophene; API Intermediates; Thiophenes & Benzothiophenes; Pharmaceutical Intermediate; Building Blocks; Heterocyclic Building Blocks; Thiophenes. Besides, it is a white to light yellow crystal powder, which should be stored in a cool and dry place. It is used as intermediates of pesticide and pharmaceutical.

Physical properties about Methyl 3-amino-2-thenoate are: (1)ACD/LogP: 1.64; (2)ACD/LogD (pH 5.5): 1.64; (3)ACD/LogD (pH 7.4): 1.64; (4)ACD/BCF (pH 5.5): 10.41; (5)ACD/BCF (pH 7.4): 10.41; (6)ACD/KOC (pH 5.5): 186.12; (7)ACD/KOC (pH 7.4): 186.16; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 57.78 Å²; (12)Index of Refraction: 1.598; (13)Molar Refractivity: 40.64 cm³; (14)Molar Volume: 119 cm³; (15)Polarizability: 16.11×10^-24cm³; (16)Surface Tension: 52.8 dyne/cm; (17)Density: 1.319 g/cm³; (18)Flash Point: 138.1 °C; (19)Enthalpy of Vaporization: 57.76 kJ/mol; (20)Boiling Point: 334.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000126 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-oxo-tetrahydro-thiophene-2-carboxylic acid methyl ester. This reaction will need reagent MH₂OH*HCl and solvent acetonitrile. The reaction time is 1.5 hours by heating. The yield is about 73%.

Uses of Methyl 3-amino-2-thenoate: it can be used to produce 3-aminothiophene-2-carboxamide at ambient temperature. It will need reagent NH₄Cl, satd aq. NH₃ with reaction time of 70 days. The yield is about 77%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection and 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)c1sccc1N
(2)InChI: InChI=1/C6H7NO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3
(3)InChIKey: TWEQNZZOOFKOER-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C6H7NO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3
(5)Std. InChIKey: TWEQNZZOOFKOER-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	oral	150mg/kg (150mg/kg)	LUNGS, THORAX, OR RESPIRATION: DYSPNEA	National Technical Information Service. Vol. OTS0540527,