3-Thiophenepropanoicacid, a-amino- (3685-48-1)

The 3-(3-Thienyl)-DL-alanine, with CAS registry number 3685-48-1, belongs to the following product category: Aromatic Propionic Acids. It has the systematic name of 3-thiophen-3-yl-L-alanine. And its IUPAC name is 2-amino-3-thiophen-3-ylpropanoic acid. What's more, its EINECS is 222-974-8.

Physical properties about this chemical are: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 57.78 Å²; (11)Index of Refraction: 1.607; (12)Molar Refractivity: 43.87 cm³; (13)Molar Volume: 126.9 cm³; (14)Polarizability: 17.39×10^-24cm³; (15)Surface Tension: 61.2 dyne/cm; (16)Enthalpy of Vaporization: 59.33 kJ/mol; (17)Vapour Pressure: 0.000133 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](N)Cc1ccsc1
(2)InChI: InChI=1/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m0/s1
(3)InChIKey: VOIZSAUUYAGTMS-LURJTMIEBR
(4)Std. InChI: InChI=1S/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m0/s1
(5)Std. InChIKey: VOIZSAUUYAGTMS-LURJTMIESA-N