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Nutlin-3

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Name

Nutlin-3

EINECS 200-258-5
CAS No. 548472-68-0 Density 1.36 g/cm3
PSA 83.47000 LogP 5.52600
Solubility N/A Melting Point N/A
Formula C30H30Cl2N4O4 Boiling Point N/A
Molecular Weight 581.499 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 548472-68-0 (NUTLIN-3) Hazard Symbols Xi
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;

Article Data 8

Nutlin-3 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

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