CAS RN: 1309935-89-4
N-Acetyl MesalaMine-d3
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.20260312 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1309935-89-4
- Purity/Analytical Methods: >99.0%
1309935-89-4 / 3-acetamido-2,4,5-trideuterio-6-hydroxybenzoic acid
Basic Information
CAS
1309935-89-4
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
198.190000
Exact Mass
198.071988
SMILES
[2H]C1=C(C(=C(C(=C1NC(=O)C)[2H])C(=O)O)O)[2H]
InChI
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)/i2D,3D,4D
InChIKey
GEFDRROBUCULOD-NRUYWUNFSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
49.37
TPSA
86.63
LogP / Solubility
WLOGP
1.05
MLOGP
0.92
XLogP3
1.6
Consensus LogP
1.19
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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