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CAS 54589-53-6 p-Iodobenzylchloride molecular structure lightbox
CAS RN: 54589-53-6

p-Iodobenzylchloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250906 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS54589-53-6
  • Purity/Analytical Methods: >99.0%
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54589-53-6 / 1-(chloromethyl)-4-iodobenzene

Standard CAS: 54589-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54589-53-6
Multi CAS
No
Molecular Formula
C8H6Li
Molecular Weight
252.480000
Exact Mass
251.920280
InChI
InChI=1S/C7H6ClI/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
InChIKey
IACBULCMHGPEBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
Molar refractivity
48.72
TPSA
0.0000

LogP / Solubility

WLOGP
3.03
MLOGP
2.67
XLogP3
3.8
Consensus LogP
3.17
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly 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)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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