![CAS 1246818-14-3 1-[[2-(2,4-dichlorophenyl)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1246818-14-3.gif)
CAS RN: 1246818-14-3
1-[[2-(2,4-dichlorophenyl)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
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.20250210 | 1mg / 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1246818-14-3
- Purity/Analytical Methods: >99.0%
1246818-14-3 / 1-[[2-(2,4-dichlorophenyl)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Basic Information
CAS
1246818-14-3
Multi CAS
No
Molecular Formula
C15H17Cl2N3O2
Molecular Weight
349.300000
Exact Mass
348.113719
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3/i1D3,2D2,3D2
InChIKey
STJLVHWMYQXCPB-NCKGIQLSSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
83.9
TPSA
49.17
LogP / Solubility
WLOGP
3.65
MLOGP
3.23
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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