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CAS RN: 19215-16-8
p-Toluic-d3 Acid
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.20250218 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS19215-16-8
- Purity/Analytical Methods: >99.0%
19215-16-8 / 4-(trideuteriomethyl)benzoic acid
Basic Information
CAS
19215-16-8
Multi CAS
No
Molecular Formula
C8H8O2
Molecular Weight
139.170000
Exact Mass
139.071260
SMILES
[2H]C([2H])([2H])C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/i1D3
InChIKey
LPNBBFKOUUSUDB-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.14
TPSA
37.3
LogP / Solubility
WLOGP
1.69
MLOGP
1.48
XLogP3
2.3
Consensus LogP
1.82
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
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)
-2.35
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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