CAS RN: 1643537-46-5
4-Amino-(ethoxybenzene-d9)
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.20250723 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINA889944
1643537-46-5 / 2,3,5,6-tetradeuterio-4-(1,1,2,2,2-pentadeuterioethoxy)aniline
Basic Information
CAS
1643537-46-5
Multi CAS
No
Molecular Formula
C8H11NO
Molecular Weight
146.230000
Exact Mass
146.140555
SMILES
[2H]C1=C(C(=C(C(=C1N)[2H])[2H])OC([2H])([2H])C([2H])([2H])[2H])[2H]
InChI
InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3/i1D3,2D2,3D,4D,5D,6D
InChIKey
IMPPGHMHELILKG-SBPQMTJLSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.02
TPSA
35.25
LogP / Solubility
WLOGP
1.67
MLOGP
1.46
XLogP3
1.2
Consensus LogP
1.44
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.18
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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