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| CAS No.: | 548472-68-0 |
|---|---|
| Name: | NUTLIN-3 |
| Molecular Structure: | |
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| Formula: | C30H30Cl2N4O4 |
| Molecular Weight: | 581.499 |
| Synonyms: | Piperazinone,4-[[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1H-imidazol-1-yl]carbonyl]-,rel- (9CI);Nutlin 3;cis-4-[[4,5-Bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazole-1-yl]carbonyl]piperazin-2-one; |
| EINECS: | 200-258-5 |
| Density: | 1.36 g/cm3 |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 83.47000 |
| LogP: | 5.52600 |
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- Total:37 Page 1 of 1 1
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Specification
The Nutlin-3, with the CAS registry number 548472-68-0, has the systematic name of 4-({4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one. And the molecular formula of the chemical is C30H30Cl2N4O4.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 74.94; (6)ACD/BCF (pH 7.4): 74.99; (7)ACD/KOC (pH 5.5): 764.6; (8)ACD/KOC (pH 7.4): 765.15; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 74.68 Å2; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 155.21 cm3; (15)Molar Volume: 426.7 cm3; (16)Polarizability: 61.53×10-24cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Density: 1.36 g/cm3.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C5NCCN(C(=O)N2\C(=N/C(c1ccc(Cl)cc1)C2c3ccc(Cl)cc3)c4ccc(OC)cc4OC(C)C)C5
(2)InChI: InChI=1/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)
(3)InChIKey: BDUHCSBCVGXTJM-UHFFFAOYAL