CAS RN: 9050-68-4

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250402 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Hebei, Guangdong 8-10 business days Inquiry
  • Product code: starshine_CAS9050-68-4
  • Purity/Analytical Methods: >99.0%
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9050-68-4 / 2-[2-(4-bromopyrazol-1-yl)ethyl]isoindole-1,3-dione

Standard CAS: 9050-68-4 Multi CAS: No

Basic Information

CAS
9050-68-4
Multi CAS
No
Molecular Formula
BC13H10O2Rn3
Molecular Weight
320.140000
Exact Mass
318.995640
InChI
InChI=1S/C13H10BrN3O2/c14-9-7-15-16(8-9)5-6-17-12(18)10-3-1-2-4-11(10)13(17)19/h1-4,7-8H,5-6H2
InChIKey
WFIYPADYPQQLNN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
71.74
TPSA
55.2

LogP / Solubility

WLOGP
1.94
MLOGP
1.72
XLogP3
1.5
Consensus LogP
1.72
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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