CAS RN: 53-19-0

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  • Product code: ICTM3304
  • Purity/Analytical Methods: >98.0%(GC)
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53-19-0 / 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene

Standard CAS: 53-19-0 Multi CAS: Yes

Basic Information

CAS
53-19-0
Multi CAS
Yes
Molecular Formula
C14H10CL4
Molecular Weight
320.000000
Exact Mass
319.950711
InChI
InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H
InChIKey
JWBOIMRXGHLCPP-UHFFFAOYSA-N

Physical Properties

Melting Point
171 to 172 °F (NTP, 1992) 77 °C
Physical Description
O,p'-ddd is a colorless powder. (NTP, 1992) Solid
Appearance
Crystals from pentane or methanol
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
Molar refractivity
80.24
TPSA
0.0000

LogP / Solubility

WLOGP
5.93
MLOGP
5.23
XLogP3
6.2
Consensus LogP
5.79
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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