CAS RN: 1246819-58-8
Mabuterol-D9 hydrochloride
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.20250717 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1246819-58-8
- Purity/Analytical Methods: >99.0%
1246819-58-8 / 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanol
Basic Information
CAS
1246819-58-8
Multi CAS
No
Molecular Formula
C13H18ClF3N2O
Molecular Weight
319.800000
Exact Mass
319.162466
SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O
InChI
InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3/i1D3,2D3,3D3
InChIKey
JSJCTEKTBOKRST-GQALSZNTSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
73.58
TPSA
58.28
LogP / Solubility
WLOGP
3.36
MLOGP
2.97
XLogP3
2.5
Consensus LogP
2.94
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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