![CAS 898757-78-3 4-BROMO-4′-[8-(1,4-DIOXA-8-AZASPIRO[4.5]DECYL)METHYL]BENZOPHENONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/898757-78-3.gif)
CAS RN: 898757-78-3
4-BROMO-4′-[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.20260511 | 1g / 2g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS898757-78-3
- Purity/Analytical Methods: >99.0%
898757-78-3 / (4-bromophenyl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methanone
Basic Information
CAS
898757-78-3
Multi CAS
No
Molecular Formula
BC21H22O3Rn
Molecular Weight
416.300000
Exact Mass
415.078310
InChI
InChI=1S/C21H22BrNO3/c22-19-7-5-18(6-8-19)20(24)17-3-1-16(2-4-17)15-23-11-9-21(10-12-23)25-13-14-26-21/h1-8H,9-15H2
InChIKey
ZXSGQTRKIKJMDY-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
103.16
TPSA
38.77
LogP / Solubility
WLOGP
4.02
MLOGP
3.56
XLogP3
3.7
Consensus LogP
3.76
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
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)
-2.41
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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