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CAS 252723-17-4 7-Benzenesulfonyl-5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine molecular structure lightbox
CAS RN: 252723-17-4

7-Benzenesulfonyl-5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS252723-17-4
  • Purity/Analytical Methods: >99.0%
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252723-17-4 / 7-(benzenesulfonyl)-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine

Standard CAS: 252723-17-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252723-17-4
Multi CAS
No
Molecular Formula
C12H7BrClN3O2S
Molecular Weight
372.630000
Exact Mass
370.913090
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CN=C3Cl)Br
InChI
InChI=1S/C12H7BrClN3O2S/c13-9-6-17(12-10(9)11(14)15-7-16-12)20(18,19)8-4-2-1-3-5-8/h1-7H
InChIKey
IXXOMMSCNWTOPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
79.26
TPSA
64.85

LogP / Solubility

WLOGP
3.08
MLOGP
2.73
XLogP3
3.5
Consensus LogP
3.1
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

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

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