CAS No.138182-20-4,6-CHLORO-3-INDOLYL-BETA-D-GLUCURONIDE CYCLOHEXYLAMMONIUM SALT Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	138182-20-4
Name:	6-CHLORO-3-INDOLYL-BETA-D-GLUCURONIDE CYCLOHEXYLAMMONIUM SALT

Formula:	C₁₄H₁₄ClNO₇^.C₆H₁₃N
Molecular Weight:	442.8906
Synonyms:	(2S,3S,4S,5R,6S)-6-[(6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxy-oxane-2-carboxylate;6-CHLORO-3-INDOLYL-BETA-D-GLUCURONIDE CYCLOHEXYLAMMONIUM SALT;cyclohexanamine - 6-chloro-1H-indol-3-yl β-D-glucopyranosiduronic acid (1:1);
EINECS:	1533716-785-6
Boiling Point:	728.3 °C at 760 mmHg
Flash Point:	394.2 °C
Appearance:	off-white to light yellowish crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	158.26000
LogP:	2.07040

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Specification

The 6-Chloro-3-indolyl-beta-D-glucuronic acid cyclohexylammonium salt with the CAS number 138182-20-4 is also called (2S,3S,4S,5R,6S)-6-[(6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxy-oxane-2-carboxylate. The systematic name is cyclohexanamine - 6-chloro-1H-indol-3-yl β-D-glucopyranosiduronic acid (1:1). Its molecular formula is C₁₄H₁₄ClNO₇^.C₆H₁₃N. This chemical should be stored at 2-8°C.

The properties of the 6-Chloro-3-indolyl-beta-D-glucuronic acid cyclohexylammonium salt are: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 9; (4)#H bond donors: 7; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 80.62Å²; (7)Enthalpy of Vaporization: 111.6 kJ/mol; (8)Vapour Pressure: 2.91×10^-22 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc3cc2c(c(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cn2)cc3.NC1CCCCC1
(2)InChI: InChI=1/C14H14ClNO7.C6H13N/c15-5-1-2-6-7(3-5)16-4-8(6)22-14-11(19)9(17)10(18)12(23-14)13(20)21;7-6-4-2-1-3-5-6/h1-4,9-12,14,16-19H,(H,20,21);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
(3)InChIKey: CGXWVPSZSVEFAI-CYRSAHDMBB