CAS RN: 3855-82-1
1,4-Dichlorobenzene-d4, 98% D, 98% (CP)
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
- Product code: LIND808421
3855-82-1 / 1,4-dichloro-2,3,5,6-tetradeuteriobenzene
Basic Information
CAS
3855-82-1
Multi CAS
Yes
Molecular Formula
C6H4CL2
Molecular Weight
151.020000
Exact Mass
149.994113
InChI
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H/i1D,2D,3D,4D
InChIKey
OCJBOOLMMGQPQU-RHQRLBAQSA-N
Physical Properties
Physical Description
Colorless hygroscopic crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
Molar refractivity
36.46
TPSA
0.0000
LogP / Solubility
WLOGP
2.99
MLOGP
2.63
XLogP3
3.4
Consensus LogP
3.01
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
2,4-D butylate in Hexane, 100μg/mL u=3% in hexane
- CAS RN: 94-80-4
- Product Code: LIND821177
-
-
3-Methylcholanthrene solution, 100 ng/μL in acetonitrile
- CAS RN: 56-49-5
- Product Code: LINM812747
-
