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CAS 529508-57-4 5-(broMoMethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine molecular structure lightbox
CAS RN: 529508-57-4

5-(broMoMethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250824 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS529508-57-4
  • Purity/Analytical Methods: >99.0%
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529508-57-4 / 5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine

Standard CAS: 529508-57-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
529508-57-4
Multi CAS
No
Molecular Formula
C7H5BRCLN3
Molecular Weight
246.490000
Exact Mass
244.935540
InChI
InChI=1S/C7H5BrClN3/c8-3-5-1-2-12-6(5)7(9)10-4-11-12/h1-2,4H,3H2
InChIKey
AYCNJTDTQXSPEW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
50.63
TPSA
30.19

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
1.9
Consensus LogP
2.06
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

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

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