108354-78-5 Peptides Steroids Methyl 2-Amino-4,5,6,7-Tetrahydrobenzo[B]Thiophene-3-Carboxylate

This chemical is called Benzo[b]thiophene-3-carboxylicacid, 2-amino-4,5,6,7-tetrahydro-, methyl ester, and its CAS registry number is CAS registry number 108354-78-5. With the molecular formula of C10H13NO2S, its molecular weight is 211.28.

Other characteristics of the Benzo[b]thiophene-3-carboxylicacid, 2-amino-4,5,6,7-tetrahydro-, methyl ester can be summarised as followings:

(1) ACD/LogP: 3.37;

(2) # of Rule of 5 Violations: 0;

(3) ACD/LogD (pH 5.5): 3.37;

(4) ACD/LogD (pH 7.4): 3.37;

(5) ACD/BCF (pH 5.5): 213.25;

(6) ACD/BCF (pH 7.4): 213.25;

(7) ACD/KOC (pH 5.5): 1616.66;

(8) ACD/KOC (pH 7.4): 1616.69;

(9) #H bond acceptors: 3;

(10) #H bond donors: 2;

(11) #Freely Rotating Bonds: 3;

(12) Polar Surface Area: 57.78 Å2;

(13) Index of Refraction: 1.608;

(14) Molar Refractivity: 57.43 cm3;

(15) Molar Volume: 165.9 cm3;

(16) Polarizability: 22.76×10-24cm3;

(17) Surface Tension: 52.8 dyne/cm;

(18) Density: 1.273 g/cm3;

(19) Flash Point: 195.1 °C;

(20) Enthalpy of Vaporization: 64.97 kJ/mol;

(21) Boiling Point: 399 °C at 760 mmHg;

(22) Vapour Pressure: 1.42E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:

1. SMILES: O=C(OC)c1c2c(sc1N)CCCC2
2. InChI: InChI=1/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)14-9(8)11/h2-5,11H2,1H3
3. InChIKey: DKYYKIHEIOOWRB-UHFFFAOYAX