CAS RN: 2256708-72-0
1-chloro-2,3-bis(methyl-d3)benzene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250520 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC889637
2256708-72-0 / 1-chloro-2,3-bis(trideuteriomethyl)benzene
Basic Information
CAS
2256708-72-0
Multi CAS
No
Molecular Formula
C8H9Cl
Molecular Weight
146.640000
Exact Mass
146.076939
SMILES
[2H]C([2H])([2H])C1=C(C(=CC=C1)Cl)C([2H])([2H])[2H]
InChI
InChI=1S/C8H9Cl/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3/i1D3,2D3
InChIKey
NVLHGZIXTRYOKT-WFGJKAKNSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
Molar refractivity
40.93
TPSA
0.0000
LogP / Solubility
WLOGP
2.96
MLOGP
2.59
XLogP3
3.6
Consensus LogP
3.05
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-1.48
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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