CAS RN: 872614-37-4
1-(4-bromophenyl)-3-oxoCyclobutanecarbonitrile
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.20251110 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS872614-37-4
- Purity/Analytical Methods: >99.0%
872614-37-4 / 1-(4-bromophenyl)-3-oxocyclobutane-1-carbonitrile
Basic Information
CAS
872614-37-4
Multi CAS
No
Molecular Formula
BC11H8ORn
Molecular Weight
250.090000
Exact Mass
248.978930
InChI
InChI=1S/C11H8BrNO/c12-9-3-1-8(2-4-9)11(7-13)5-10(14)6-11/h1-4H,5-6H2
InChIKey
IFEQWVRMPCPLSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.67
TPSA
40.86
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
1.6
Consensus LogP
2.15
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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