Nutlin-3 supplier | CasNO.548472-68-0

Name
NUTLIN-3
EINECS 200-258-5
CAS No. 548472-68-0
Article Data8
CAS DataBase
Density 1.36 g/cm³
Solubility
Melting Point
Formula C₃₀H₃₀Cl₂N₄O₄
Boiling Point
Molecular Weight 581.499
Flash Point
Transport Information
Appearance
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
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;
PSA 83.47000
LogP 5.52600

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

Product Name

NUTLIN-3

Nutlin-3 Specification

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