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| CAS No.: | 571170-77-9 |
|---|---|
| Name: | MK 0524 |
| Molecular Structure: | |
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| Formula: | C21H19ClFNO4S |
| Molecular Weight: | 435.904 |
| Synonyms: | [(3R)-4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid;MK-0524;Cyclopent[b]indole-3-acetic acid, 4-[(4-chlorophenyl)methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)-, (3R)-;2-[(3R)-4-[(4-Chlorophenyl)methyl]-7-fluoro-5-methanesulfonyl-1H,2H,3H,4H-cyclopenta[b]indol-3-yl]acetic acid; |
| EINECS: | 682-424-1 |
| Density: | 1.486 g/cm3 |
| Melting Point: | 175∶C |
| Boiling Point: | 710.014 °C at 760 mmHg |
| Flash Point: | 383.203 °C |
| Appearance: | White to off-white solid |
| PSA: | 84.75000 |
| LogP: | 5.47090 |
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Specification
The Laropiprant, with the CAS registry number 571170-77-9, is also known as Cyclopent[b]indole-3-acetic acid, 4-[(4-chlorophenyl)methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)-, (3R)-. This chemical's molecular formula is C21H19ClFNO4S and molecular weight is 435.90. What's more, its systematic name is [(3R)-4-(4-chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid. Its classification code is treatment of atherosclerosis, dyslipidemia, and related conditions when administered with niacin. Laropiprant acts as a DP1 antagonist, reducing the vasodilation.
Physical properties of Laropiprant are: (1)ACD/LogP: 3.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 40; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 254; (8)ACD/KOC (pH 7.4): 4; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 84.75 Å2; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 108.831 cm3; (15)Molar Volume: 293.397 cm3; (16)Polarizability: 43.144×10-24cm3; (17)Surface Tension: 53.657 dyne/cm; (18)Density: 1.486 g/cm3; (19)Flash Point: 383.203 °C; (20)Enthalpy of Vaporization: 109.017 kJ/mol; (21)Boiling Point: 710.014 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1cc(F)cc2c1n(c3c2CC[C@@H]3CC(=O)O)Cc4ccc(Cl)cc4)C
(2)Std. InChI: InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1
(3)Std. InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N