CAS No.120166-69-0,DIACYLGLYCEROL KINASE INHIBITOR II Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	120166-69-0
Name:	DIACYLGLYCEROL KINASE INHIBITOR II

Formula:	C₂₈H₂₅F₂N₃OS
Molecular Weight:	489.58
Synonyms:	DKGI-II;3-[2-[4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one;R 59949;
Density:	1.36 g/cm³
Boiling Point:	637.1 °C at 760 mmHg
Flash Point:	339.1 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	73.12000
LogP:	5.87310

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- China (Mainland)(17)
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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