Pyrazino[1,2-a]indole-1,4-dione,2,3,5a,6,10,10a-hexahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-,(3R,5aS,6S,10aR)- supplier

Name
BIS(METHYLTHIO)GLIOTOXIN
EINECS
CAS No. 74149-38-5
Article Data2
CAS DataBase
Density 1.49 g/cm³
Solubility DMSO, ethanol
Melting Point
Formula C₁₅H₂₀N₂O₄S₂
Boiling Point 669.6 °C at 760 mmHg
Molecular Weight 356.467
Flash Point 358.8 °C
Transport Information
Appearance Colorless oil
Safety 36
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols Xn
Synonyms Pyrazino[1,2-a]indole-1,4-dione,2,3,5a,6,10,10a-hexahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-,[3R-(3a,5ab,6b,10aa)]-;Bisdethiobis(methylthio)gliotoxin;Dimethylgliotoxin;FR 49175;
PSA 131.68000
LogP -0.09690

Pyrazino[1,2-a]indole-1,4-dione,2,3,5a,6,10,10a-hexahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-,(3R,5aS,6S,10aR)- Specification

The Pyrazino[1,2-a]indole-1,4-dione,2,3,5a,6,10,10a-hexahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-,(3R,5aS,6S,10aR)-, with the CAS registry number 74149-38-5, is also known as Bisdethiobis(methylthio)gliotoxin. This chemical's molecular formula is C₁₅H₂₀N₂O₄S₂ and molecular weight is 356.46. What's more, its systematic name is (3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-2,3,5a,6,10,10a-hexahydropyrazino[1,2-a]indole-1,4-dione. Its storage temperature is -20 °C.

Physical properties of Pyrazino[1,2-a]indole-1,4-dione,2,3,5a,6,10,10a-hexahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-,(3R,5aS,6S,10aR)- are: (1)ACD/LogP: 0.25; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 109.68 Å²; (7)Index of Refraction: 1.701; (8)Molar Refractivity: 92.03 cm³; (9)Molar Volume: 237.7 cm³; (10)Polarizability: 36.48×10^-24 cm³; (11)Surface Tension: 76.9 dyne/cm; (12)Density: 1.49 g/cm³; (13)Flash Point: 358.8 °C; (14)Enthalpy of Vaporization: 112.61 kJ/mol; (15)Boiling Point: 669.6 °C at 760 mmHg; (16)Vapour Pressure: 8.57E-21 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When using it, you should wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C1N3[C@](SC)(C(=O)N([C@@]1(SC)CO)C)C/C2=C/C=C\[C@H](O)[C@H]23
(2)InChI: InChI=1/C15H20N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,10-11,18-19H,7-8H2,1-3H3/t10-,11-,14+,15+/m0/s1
(3)InChIKey: OVBAGMZLGLXSBN-UOVKNHIHBM

Product Name

BIS(METHYLTHIO)GLIOTOXIN

Pyrazino[1,2-a]indole-1,4-dione,2,3,5a,6,10,10a-hexahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-,(3R,5aS,6S,10aR)- Specification

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