b-D-Glucopyranosiduronic acid,3-[2-(acetylamino)ethyl]-1H-indol-5-yl supplier

Name
N-Acetyl Serotonin b-D-Glucuronide
EINECS
CAS No. 18430-06-3
Density 1.55 g/cm³
Solubility
Melting Point 128-131°C
Formula C₁₈H₂₂N₂O₈
Boiling Point 818.928 °C at 760 mmHg
Molecular Weight 394.3759
Flash Point 449.071 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms N-Acetylserotonin glucuronide;Glucopyranosiduronicacid, 3-(2-acetamidoethyl)indol-5-yl-, b-D- (8CI);
PSA 161.34000
LogP -0.49160

b-D-Glucopyranosiduronic acid,3-[2-(acetylamino)ethyl]-1H-indol-5-yl Specification

The b-D-Glucopyranosiduronic acid,3-[2-(acetylamino)ethyl]-1H-indol-5-yl is an organic compound with the formula C₁₈H₂₂N₂O₈. It belongs to the product categories of Glucuronides; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. With the CAS registry number 18430-06-3, its IUPAC name is (3S,4S,5S,6S)-6-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid. In addition, this chemical can be used as a metabolite of malatonin.

Physical properties of b-D-Glucopyranosiduronic acid,3-[2-(acetylamino)ethyl]-1H-indol-5-yl: (1)# of Rule of 5 Violations: 2; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 10; (7)#H bond donors: 6; (8)#Freely Rotating Bonds: 9; (9)Index of Refraction: 1.684; (10)Molar Refractivity: 96.554 cm³; (11)Molar Volume: 254.397 cm³; (12)Surface Tension: 86.769 dyne/cm; (13)Density: 1.55 g/cm³; (14)Flash Point: 449.071 °C; (15)Enthalpy of Vaporization: 124.788 kJ/mol; (16)Boiling Point: 818.928 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)NCCc1c[nH]c2c1cc(cc2)O[C@H]3[C@H]([C@H]([C@@H](C(O3)C(=O)O)O)O)O
(2)InChI: InChI=1/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/t13-,14-,15-,16?,18+/m0/s1
(3)InChIKey: DRKQFNYKSNWOTC-BAKZLOEFBO

Product Name

N-Acetyl Serotonin b-D-Glucuronide

b-D-Glucopyranosiduronic acid,3-[2-(acetylamino)ethyl]-1H-indol-5-yl Specification

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