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CAS 211096-49-0 GSK-CXCR2 molecular structure lightbox
CAS RN: 211096-49-0

GSK-CXCR2

  • Product code: SSC-100709
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 211096-49-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

211096-49-0 / 1-(2-bromophenyl)-3-(7-cyano-2H-benzotriazol-4-yl)urea

Standard CAS: 211096-49-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211096-49-0
Multi CAS
No
Molecular Formula
C14H9BrN6O
Molecular Weight
357.160000
Exact Mass
356.002120
SMILES
C1=CC=C(C(=C1)NC(=O)NC2=CC=C(C3=NNN=C23)C#N)Br
InChI
InChI=1S/C14H9BrN6O/c15-9-3-1-2-4-10(9)17-14(22)18-11-6-5-8(7-16)12-13(11)20-21-19-12/h1-6H,(H2,17,18,22)(H,19,20,21)
InChIKey
SEDUMQWZEOMXSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
85.39
TPSA
106.49

LogP / Solubility

WLOGP
3.24
MLOGP
2.87
XLogP3
2
Consensus LogP
2.7
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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