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216971-58-3

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Basic Information
CAS No.: 216971-58-3
Name: 3-Indolyl--D-glucuronideCyclohexylammoniumsalt
Molecular Structure:
Molecular Structure of 216971-58-3 (3-Indolyl--D-glucuronideCyclohexylammoniumsalt)
Formula: C20H28N2O7
Molecular Weight: 408.45
Synonyms: Cyclohexanamine - 1H-indol-3-yl β-D-glucopyranosiduronic acid (1:1);3-Indolyl-Å-D-glucuronide Cyclohexylammonium salt;
Boiling Point: 669 °C at 760 mmHg
Flash Point: 358.4 °C
PSA: 158.26000
LogP: 1.41700
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Specification

The β-D-Glucopyranosiduronic acid, 1H-indol-3-yl, compd. with cyclohexanamine (1:1), with the CAS registry number 216971-58-3, is also known as 3-Indolyl-Å-D-glucuronide Cyclohexylammonium salt. This chemical's molecular formula is C20H28N2O7 and molecular weight is 408.45. What's more, its systematic name is cyclohexanamine - 1H-indol-3-yl β-D-glucopyranosiduronic acid (1:1). 

Physical properties of β-D-Glucopyranosiduronic acid, 1H-indol-3-yl, compd. with cyclohexanamine (1:1) are: (1)ACD/LogP: -0.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.7; (4)ACD/LogD (pH 7.4): -4.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 77.38 Å2; (13)Flash Point: 358.4 °C; (14)Enthalpy of Vaporization: 103.29 kJ/mol; (15)Boiling Point: 669 °C at 760 mmHg; (16)Vapour Pressure: 8.25E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1N)nc([nH]2)C(=O)O
(2)InChI: InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
(3)InChIKey: JXXWTOCDJBQRHK-UHFFFAOYSA-N