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| CAS No.: | 172371-96-9 |
|---|---|
| Name: | 1-(2,6-Dichlorophenyl)-2-indolinone |
| Molecular Structure: | |
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| Formula: | C18H16Cl2N2O3 |
| Molecular Weight: | 379.243 |
| Synonyms: | 1-(2,6-DICHLOROPHENYL)-2-INDOLINONE |
| Density: | 1.525g/cm3 |
| Boiling Point: | 616 °C at 760 mmHg |
| Flash Point: | 326.4 °C |
| PSA: | 72.80000 |
| LogP: | 3.41130 |
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Specification
The 2H-Indol-2-one,1-(2,6-dichlorophenyl)-3-[[(2,3-dihydroxypropyl)amino]methylene]-1,3-dihydro-,(Z)- (9CI), with CAS registry number 172371-96-9, has the systematic name of (3Z)-1-(2,6-dichlorophenyl)-3-{[(2,3-dihydroxypropyl)amino]methylidene}-1,3-dihydro-2H-indol-2-one. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C18H16Cl2N2O3.
Physical properties of 2H-Indol-2-one,1-(2,6-dichlorophenyl)-3-[[(2,3-dihydroxypropyl)amino]methylene]-1,3-dihydro-,(Z)- (9CI): (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 310.71; (6)ACD/BCF (pH 7.4): 311.14; (7)ACD/KOC (pH 5.5): 2115.73; (8)ACD/KOC (pH 7.4): 2118.63; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 42.01 Å2; (13)Index of Refraction: 1.723; (14)Molar Refractivity: 98.51 cm3; (15)Molar Volume: 248.5 cm3; (16)Polarizability: 39.05×10-24cm3; (17)Surface Tension: 77 dyne/cm; (18)Density: 1.525 g/cm3; (19)Flash Point: 326.4 °C; (20)Enthalpy of Vaporization: 96.07 kJ/mol; (21)Boiling Point: 616 °C at 760 mmHg; (22)Vapour Pressure: 4.93E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc(Cl)c1N3c2ccccc2/C(C3=O)=C/NCC(O)CO
(2)InChI: InChI=1/C18H16Cl2N2O3/c19-14-5-3-6-15(20)17(14)22-16-7-2-1-4-12(16)13(18(22)25)9-21-8-11(24)10-23/h1-7,9,11,21,23-24H,8,10H2/b13-9-
(3)InChIKey: VOIONHKFHXSKPD-LCYFTJDEBD
(4)Std. InChI: InChI=1S/C18H16Cl2N2O3/c19-14-5-3-6-15(20)17(14)22-16-7-2-1-4-12(16)13(18(22)25)9-21-8-11(24)10-23/h1-7,9,11,21,23-24H,8,10H2/b13-9-
(5)Std. InChIKey: VOIONHKFHXSKPD-LCYFTJDESA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | unreported | > 1500mg/kg (1500mg/kg) | Pharmaceutical Chemistry Journal Vol. 29, Pg. 100, 1995. |