CAS RN: 29636-66-6
1,2,3-Trimethyl-d9-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.20260409 | 20mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINT889658
29636-66-6 / 1,2,3-tris(trideuteriomethyl)benzene
Basic Information
CAS
29636-66-6
Multi CAS
No
Molecular Formula
C9H12
Molecular Weight
129.250000
Exact Mass
129.150391
InChI
InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3/i1D3,2D3,3D3
InChIKey
FYGHSUNMUKGBRK-GQALSZNTSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.33
Molar refractivity
40.65
TPSA
0.0000
LogP / Solubility
WLOGP
2.61
MLOGP
2.29
XLogP3
3.6
Consensus LogP
2.83
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-1.6
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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