CAS RN: 1378029-49-2
(3S,4R)-1-benzyl-3-(2-chloroethyl)-4-phenylazetidin-2-one
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250319 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINS926591
1378029-49-2 / (3S,4R)-1-benzyl-3-(2-chloroethyl)-4-phenylazetidin-2-one
Basic Information
CAS
1378029-49-2
Multi CAS
No
Molecular Formula
C18H18ClNO
Molecular Weight
299.800000
Exact Mass
299.107692
SMILES
C1=CC=C(C=C1)CN2[C@H]([C@@H](C2=O)CCCl)C3=CC=CC=C3
InChI
InChI=1S/C18H18ClNO/c19-12-11-16-17(15-9-5-2-6-10-15)20(18(16)21)13-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17-/m0/s1
InChIKey
APIYWPJUIMTDRP-IRXDYDNUSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
85
TPSA
20.31
LogP / Solubility
WLOGP
4.02
MLOGP
3.55
XLogP3
3.4
Consensus LogP
3.66
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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