CAS RN: 1219948-72-7
3-(2,3-Dichlorophenoxy)azetidine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251125 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1219948-72-7
- Purity/Analytical Methods: >99.0%
1219948-72-7 / 3-(2,3-dichlorophenoxy)azetidine
Basic Information
CAS
1219948-72-7
Multi CAS
No
Molecular Formula
C9H9Cl2NO
Molecular Weight
218.080000
Exact Mass
217.006119
SMILES
C1C(CN1)OC2=C(C(=CC=C2)Cl)Cl
InChI
InChI=1S/C9H9Cl2NO/c10-7-2-1-3-8(9(7)11)13-6-4-12-5-6/h1-3,6,12H,4-5H2
InChIKey
SORWUTJILOQVHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.75
TPSA
21.26
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
2.6
Consensus LogP
2.33
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly 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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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