CAS RN: 1289385-42-7
1-(2-Chloro-6-fluoro-benzyl)-azetidine-3-carboxylic acid 2-chloro-6-fluoro-benzyl ester
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.20260521 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1289385-42-7
- Purity/Analytical Methods: >99.0%
1289385-42-7 / (2-chloro-6-fluorophenyl)methyl 1-[(2-chloro-6-fluorophenyl)methyl]azetidine-3-carboxylate
Basic Information
CAS
1289385-42-7
Multi CAS
No
Molecular Formula
C18H15Cl2F2NO2
Molecular Weight
386.200000
Exact Mass
385.044790
SMILES
C1C(CN1CC2=C(C=CC=C2Cl)F)C(=O)OCC3=C(C=CC=C3Cl)F
InChI
InChI=1S/C18H15Cl2F2NO2/c19-14-3-1-5-16(21)12(14)9-23-7-11(8-23)18(24)25-10-13-15(20)4-2-6-17(13)22/h1-6,11H,7-10H2
InChIKey
YLEFLRUQJVERJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
91.38
TPSA
29.54
LogP / Solubility
WLOGP
4.45
MLOGP
3.94
XLogP3
4.3
Consensus LogP
4.23
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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