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CAS 54789-31-0 1-(1,2-Dichloroethyl)-4-methylbenzene molecular structure lightbox
CAS RN: 54789-31-0

1-(1,2-Dichloroethyl)-4-methylbenzene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260419 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS54789-31-0
  • Purity/Analytical Methods: >99.0%
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54789-31-0 / 1-(1,2-dichloroethyl)-4-methylbenzene

Standard CAS: 54789-31-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54789-31-0
Multi CAS
No
Molecular Formula
C9H10CL2
Molecular Weight
189.080000
Exact Mass
188.015956
InChI
InChI=1S/C9H10Cl2/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5,9H,6H2,1H3
InChIKey
WAUMFTWHNXCPNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
Molar refractivity
50.49
TPSA
0.0000

LogP / Solubility

WLOGP
3.51
MLOGP
3.09
XLogP3
3.3
Consensus LogP
3.3
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38

Drug-likeness / Medicinal Chemistry

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

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