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40106-13-6

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Basic Information
CAS No.: 40106-13-6
Name: ETHYL 2-AMINO-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXYLATE
Article Data: 55
Molecular Structure:
Molecular Structure of 40106-13-6 (ETHYL 2-AMINO-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXYLATE)
Formula: C12H17NO2S
Molecular Weight: 239.338
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;
Density: 1.195 g/cm3
Melting Point: 89-90 °C
Boiling Point: 419.4 °C at 760 mmHg
Flash Point: 207.5 °C
Appearance: yellow-beige crystalline powder
Hazard Symbols: HarmfulXn,IrritantXi
Risk Codes: 20/22
Safety: 22
PSA: 80.56000
LogP: 3.35710
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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