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CAS 99851-80-6 CHEMBRDG-BB 5851236 molecular structure lightbox
CAS RN: 99851-80-6

CHEMBRDG-BB 5851236

  • Product code: SSC-213385
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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: 5g
  • 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 99851-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

99851-80-6 / N-(5-bromoquinolin-8-yl)acetamide

Standard CAS: 99851-80-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99851-80-6
Multi CAS
Yes
Molecular Formula
BC11H9ORn2
Molecular Weight
265.110000
Exact Mass
263.989830
InChI
InChI=1S/C11H9BrN2O/c1-7(15)14-10-5-4-9(12)8-3-2-6-13-11(8)10/h2-6H,1H3,(H,14,15)
InChIKey
SLAQIKQSLOLXAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.75
TPSA
41.99

LogP / Solubility

WLOGP
2.96
MLOGP
2.61
XLogP3
2.6
Consensus LogP
2.72
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

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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