CAS RN: 1398066-00-6
2-(Methoxy-d3)-aniline
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.20250917 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM889911
1398066-00-6 / 2-(trideuteriomethoxy)aniline
Basic Information
CAS
1398066-00-6
Multi CAS
No
Molecular Formula
C7H9NO
Molecular Weight
126.170000
Exact Mass
126.087244
SMILES
[2H]C([2H])([2H])OC1=CC=CC=C1N
InChI
InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3/i1D3
InChIKey
VMPITZXILSNTON-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.41
TPSA
35.25
LogP / Solubility
WLOGP
1.28
MLOGP
1.11
XLogP3
1.2
Consensus LogP
1.2
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
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)
-2.56
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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