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Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta(b)thiophene-3-carboxylate

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Name

Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta(b)thiophene-3-carboxylate

EINECS N/A
CAS No. 40106-13-6 Density 1.195 g/cm3
PSA 80.56000 LogP 3.35710
Solubility N/A Melting Point 89-90 °C
Formula C12H17NO2S Boiling Point 419.4 °C at 760 mmHg
Molecular Weight 239.338 Flash Point 207.5 °C
Transport Information N/A Appearance yellow-beige crystalline powder
Safety 22 Risk Codes 20/22
Molecular Structure Molecular Structure of 40106-13-6 (ETHYL 2-AMINO-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXYLATE) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (IM OCS);2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester;

Article Data 55

Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta(b)thiophene-3-carboxylate Specification

The CAS register number of Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta(b)thiophene-3-carboxylate is 40106-13-6. It also can be called as 2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester and the IUPAC name about this chemical is ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate. The molecular formula about this chemical is C12H17NO2S and the molecular weight is 239.33. This chemical is harmful by inhalation and if swallowed. When you are using it, please do not breathe dust.

Physical properties about Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta(b)thiophene-3-carboxylate are: (1)ACD/LogP: 4.46; (2)#H bond acceptors: 3; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 57.78Å2; (6)Index of Refraction: 1.58; (7)Molar Refractivity: 66.67 cm3; (8)Molar Volume: 200.1 cm3; (9)Polarizability: 26.43x10-24cm3; (10)Surface Tension: 48.1 dyne/cm; (11)Flash Point: 207.5 °C; (12)Enthalpy of Vaporization: 67.32 kJ/mol; (13)Boiling Point: 419.4 °C at 760 mmHg; (14)Vapour Pressure: 3.04E-07 mmHg at 25°C.

Uses of Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta(b)thiophene-3-carboxylate: it can be used to produce 3,5,6,7,8,9-hexahydro-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one with formamide at heating. The yield is about 35%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1c2c(sc1N)CCCCC2
(2)InChI: InChI=1/C12H17NO2S/c1-2-15-12(14)10-8-6-4-3-5-7-9(8)16-11(10)13/h2-7,13H2,1H3
(3)InChIKey: XTUHIGALMIGZST-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C12H17NO2S/c1-2-15-12(14)10-8-6-4-3-5-7-9(8)16-11(10)13/h2-7,13H2,1H3
(5)Std. InChIKey: XTUHIGALMIGZST-UHFFFAOYSA-N

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