![CAS 898756-48-4 2,3-DICHLORO-2′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]BENZOPHENONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898756-48-4.gif)
CAS RN: 898756-48-4
2,3-DICHLORO-2′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]BENZOPHENONE
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.20250102 | 1g / 2g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS898756-48-4
- Purity/Analytical Methods: >99.0%
898756-48-4 / (2,3-dichlorophenyl)-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methanone
Basic Information
CAS
898756-48-4
Multi CAS
No
Molecular Formula
C21H21CL2NO3
Molecular Weight
406.300000
Exact Mass
405.089849
InChI
InChI=1S/C21H21Cl2NO3/c22-18-7-3-6-17(19(18)23)20(25)16-5-2-1-4-15(16)14-24-10-8-21(9-11-24)26-12-13-27-21/h1-7H,8-14H2
InChIKey
CVVCXJPWSQZXEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
105.48
TPSA
38.77
LogP / Solubility
WLOGP
4.56
MLOGP
4.04
XLogP3
4.3
Consensus LogP
4.3
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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