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Dalcetrapib

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Name

Dalcetrapib

EINECS N/A
CAS No. 211513-37-0 Density 1.066 g/cm3
PSA 71.47000 LogP 6.74960
Solubility N/A Melting Point 63-63.5 °C
Formula C23H35NO2S Boiling Point 528.912 °C at 760 mmHg
Molecular Weight 389.602 Flash Point 273.676 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 211513-37-0 (JTT-705) Hazard Symbols N/A
Synonyms

S-[2-[[1-(2-Ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate;

Article Data 6

Dalcetrapib Specification

The Propanethioic acid,2-methyl-, S-[2-[[[1-(2-ethylbutyl)cyclohexyl]carbonyl]amino]phenyl] ester, with the CAS registry number 211513-37-0, is also known as Dalcetrapib. It belongs to the classification codes of Anticholesteremic Agents; Preventing Cardiovascular Events in CHD Patients and Slowing Progression of Atherosclerosis. This chemical's molecular formula is C23H35NO2S and molecular weight is 389.59. What's more, both its IUPAC name and systematic name are the same which is called S-[2-[[1-(2-Ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate. It is a CETP inhibitor.

Physical properties about Propanethioic acid,2-methyl-, S-[2-[[[1-(2-ethylbutyl)cyclohexyl]carbonyl]amino]phenyl] ester are: (1)ACD/LogP: 6.826; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.83; (4)ACD/LogD (pH 7.4): 6.83; (5)ACD/BCF (pH 5.5): 90758.47; (6)ACD/BCF (pH 7.4): 90758.47; (7)ACD/KOC (pH 5.5): 123150.20; (8)ACD/KOC (pH 7.4): 123150.20; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 71.47 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 115.284 cm3; (15)Molar Volume: 365.606 cm3; (16) Polarizability: 45.702×10-24cm3; (17)Surface Tension: 43.095 dyne/cm; (18)Density: 1.066 g/cm3; (19)Flash Point: 273.676 °C; (20)Enthalpy of Vaporization: 80.384 kJ/mol; (21)Boiling Point: 528.912 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Sc1ccccc1NC(=O)C2(CC(CC)CC)CCCCC2)C(C)C
(2) InChI: InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
(3) InChIKey: YZQLWPMZQVHJED-UHFFFAOYSA-N

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