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Diacylglycerol kinase inhibitor II

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Name

Diacylglycerol kinase inhibitor II

EINECS N/A
CAS No. 120166-69-0 Density 1.36 g/cm3
PSA 73.12000 LogP 5.87310
Solubility N/A Melting Point N/A
Formula C28H25F2N3OS Boiling Point 637.1 °C at 760 mmHg
Molecular Weight 489.58 Flash Point 339.1 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 120166-69-0 (DIACYLGLYCEROL KINASE INHIBITOR II) Hazard Symbols IrritantXi
Synonyms

DKGI-II;3-[2-[4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one;R 59949;

 

Diacylglycerol kinase inhibitor II Specification

The CAS registry number of 4(1H)-Quinazolinone,3-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-2,3-dihydro-2-thioxo- is 120166-69-0. The IUPAC name is 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one. In addition, the molecular formula is C28H25F2N3OS and the molecular weight is 489.58. What's more, it belongs to the class of Quinazolinone.

Physical properties about 4(1H)-Quinazolinone,3-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-2,3-dihydro-2-thioxo- are: (1)ACD/LogP: 6.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.38; (4)ACD/LogD (pH 7.4): 6.03; (5)ACD/BCF (pH 5.5): 405.32; (6)ACD/BCF (pH 7.4): 17910.81; (7)ACD/KOC (pH 5.5): 670.4; (8)ACD/KOC (pH 7.4): 29624.37; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 58.88 Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 136.71 cm3; (15)Molar Volume: 358.3 cm3; (16)Polarizability: 54.19 ×10-24cm3; (17)Surface Tension: 65.3 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 339.1 °C; (20)Enthalpy of Vaporization: 94.11 kJ/mol; (21)Boiling Point: 637.1 °C at 760 mmHg; (22)Vapour Pressure: 3.94E-16 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)\C(=C4/CCN(CCN3C(=O)c2ccccc2NC3=S)CC4)c5ccc(F)cc5
(2)InChI: InChI=1/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
(3)InChIKey: ZCNBZFRECRPCKU-UHFFFAOYAV

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