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| CAS No.: | 763113-22-0 |
|---|---|
| Name: | Olaparib |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C24H23FN4O3 |
| Molecular Weight: | 434.47 |
| Synonyms: | 4-[3-(4-Cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorobenzyl]-2H-phthalazin-1-one;1-(Cyclopropylcarbonyl)-4-[5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoyl]piperazine; |
| EINECS: | 642-941-5 |
| Density: | 1.43 g/cm3 |
| Risk Codes: | 22-38-37-36 |
| Safety: | 24/25-37/39 |
| PSA: | 86.37000 |
| LogP: | 2.22320 |
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Specification
The Olaparib, with the CAS registry number 763113-22-0, is also known as 1-(Cyclopropylcarbonyl)-4-[5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoyl]piperazine. It belongs to the product category of APIs. This chemical's molecular formula is C24H23FN4O3 and molecular weight is 434.46. What's more, its systematic name is 4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one. It is an antineoplastic agent. It acts as an inhibitor of the enzyme Poly ADP ribose polymerase.
Physical properties of Olaparib are: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.447; (4)ACD/LogD (pH 7.4): 1.447; (5)ACD/BCF (pH 5.5): 7.412; (6)ACD/BCF (pH 7.4): 7.412; (7)ACD/KOC (pH 5.5): 145.992; (8)ACD/KOC (pH 7.4): 145.989; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 82.08 Å2; (13)Index of Refraction: 1.702; (14)Molar Refractivity: 116.857 cm3; (15)Molar Volume: 301.785 cm3; (16)Polarizability: 46.326×10-24cm3; (17)Surface Tension: 57.761 dyne/cm; (18)Density: 1.44 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F
(2)Std. InChI: InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
(3)Std. InChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-N