a-D-Galactopyranoside,5-bromo-4-chloro-1H-indol-3-yl (107021-38-5)

The 5-Bromo-4-chloro-3-indolyl-alpha-D-galactopyranoside, with the CAS registry number 107021-38-5, is also known as X-alpha-Gal. It belongs to the product category of Indoles and derivatives. This chemical's molecular formula is C₁₄H₁₅BrClNO₆ and molecular weight is 408.63. Its IUPAC name is called 2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Physical properties of 5-Bromo-4-chloro-3-indolyl-alpha-D-galactopyranoside: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.62; (4)ACD/LogD (pH 7.4): 0.62; (5)#H bond acceptors: 7; (6)#H bond donors: 5; (7)#Freely Rotating Bonds: 7; (8)Index of Refraction: 1.731; (9)Molar Refractivity: 86.82 cm³; (10)Molar Volume: 217 cm³; (11)Surface Tension: 78.8 dyne/cm; (12)Density: 1.882 g/cm³; (13)Flash Point: 361.3 °C; (14)Enthalpy of Vaporization: 103.96 kJ/mol; (15)Boiling Point: 673.9 °C at 760 mmHg; (16)Vapour Pressure: 4.44E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)CO)O)O)O)Cl)Br
(2)InChI: InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2
(3)InChIKey: OPIFSICVWOWJMJ-UHFFFAOYSA-N