![CAS 898761-99-4 2-CHLORO-3′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]BENZOPHENONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898761-99-4.gif)
CAS RN: 898761-99-4
2-CHLORO-3′-[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.20250722 | 1g / 2g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS898761-99-4
- Purity/Analytical Methods: >99.0%
898761-99-4 / (2-chlorophenyl)-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methanone
Basic Information
CAS
898761-99-4
Multi CAS
No
Molecular Formula
C21H22CLNO3
Molecular Weight
371.900000
Exact Mass
371.128821
InChI
InChI=1S/C21H22ClNO3/c22-19-7-2-1-6-18(19)20(24)17-5-3-4-16(14-17)15-23-10-8-21(9-11-23)25-12-13-26-21/h1-7,14H,8-13,15H2
InChIKey
VHHARJOLKOHRIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
100.47
TPSA
38.77
LogP / Solubility
WLOGP
3.91
MLOGP
3.46
XLogP3
3.7
Consensus LogP
3.69
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble
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)
-2.21
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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