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CAS 3114-55-4 Chlorobenzene-d5, 99% Isotopic molecular structure lightbox
CAS RN: 3114-55-4

Chlorobenzene-d5, 99% Isotopic

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260210 1g In stock Shanghai, Shandong, Guangdong, Chongqing Inquiry
Batchno.20251110 250mg In stock Shanghai, Shandong Inquiry
Batchno.20250917 5g Out of stock 8-10 business days Inquiry
  • Product code: LINC836423
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3114-55-4 / 1-chloro-2,3,4,5,6-pentadeuteriobenzene

Standard CAS: 3114-55-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3114-55-4
Multi CAS
Yes
Molecular Formula
C6H5CL
Molecular Weight
117.590000
Exact Mass
117.039362
InChI
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
InChIKey
MVPPADPHJFYWMZ-RALIUCGRSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
6
Molar refractivity
31.45
TPSA
0.0000

LogP / Solubility

WLOGP
2.34
MLOGP
2.05
XLogP3
2.9
Consensus LogP
2.43
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-1.75

Drug-likeness / Medicinal Chemistry

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

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