4-Chloro-3-indolyl beta-D-galactopyranoside (135313-63-2)

The IUPAC name of 4-Chloro-3-indolyl beta-D-galactopyranoside is (2S,3R,4S,5R,6R)-2-(6-Chloroindol-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol. With the CAS registry number 135313-63-2, it is also named as β-D-Galactopyranoside, 4-chloro-1H-indol-3-yl. The product's categories are Carbohydrates A-CSubstrates; Carbohydrates; Carbohydrates A to; ChromogenicBiochemicals and Reagents; Galactoside; Monosaccharide. In addition, its molecular formula is C₁₄H₁₆ClNO₆ and its molecular weight is 329.73. Besides, this chemical should be stored at -20 °C.

The other characteristics of 4-Chloro-3-indolyl beta-D-galactopyranoside can be summarized as: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 1; (3)H bond acceptors: 7; (4)H bond donors: 5; (5)XLogP3-AA: 0.9; (6)Rotatable Bond Count: 3; (7)Exact Mass: 329.066615; (8)MonoIsotopic Mass: 329.066615; (9)Topological Polar Surface Area: 104; (10)Heavy Atom Count: 22; (11)Complexity: 388; (12)Freely Rotating Bonds: 7; (13)Index of Refraction: 1.717; (14)Molar Refractivity: 79.131 cm³; (15)Molar Volume: 200.904 cm³; (16)Polarizability: 31.37×10^-24cm³; (17)Surface Tension: 77.711 dyne/cm; (18)Density: 1.641 g/cm³; (19)Flash Point: 334.95 °C; (20)Enthalpy of Vaporization: 97.986 kJ/mol; (21)Boiling Point: 630.228 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Clc3cccc2c3c(O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)cn2
(2)InChI:InChI=1/C14H16ClNO6/c15-6-2-1-3-7-10(6)8(4-16-7)21-14-13(20)12(19)11(18)9(5-17)22-14/h1-4,9,11-14,16-20H,5H2/t9-,11+,12+,13-,14-/m1/s1
(3)InChIKey:KSDIRCXIOJIPAQ-FYGCWZCIBZ
(4)Std. InChI:InChI=1S/C14H16ClNO6/c15-6-2-1-3-7-10(6)8(4-16-7)21-14-13(20)12(19)11(18)9(5-17)22-14/h1-4,9,11-14,16-20H,5H2/t9-,11+,12+,13-,14-/m1/s1
(5)Std. InChIKey:KSDIRCXIOJIPAQ-FYGCWZCISA-N