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CAS 166047-16-1 6-Bromo-1,3-dihydro-3-methyl-2H-imidazo[4,5-b]pyridin-2-one molecular structure lightbox
CAS RN: 166047-16-1

6-Bromo-1,3-dihydro-3-methyl-2H-imidazo[4,5-b]pyridin-2-one

  • Product code: SSC-072505
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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: 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 166047-16-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

166047-16-1 / 6-bromo-3-methyl-1H-imidazo[4,5-b]pyridin-2-one

Standard CAS: 166047-16-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166047-16-1
Multi CAS
No
Molecular Formula
C7H6BrN3O
Molecular Weight
228.050000
Exact Mass
226.969420
SMILES
CN1C2=C(C=C(C=N2)Br)NC1=O
InChI
InChI=1S/C7H6BrN3O/c1-11-6-5(10-7(11)12)2-4(8)3-9-6/h2-3H,1H3,(H,10,12)
InChIKey
BEIHAUJWQREPNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.03
TPSA
50.68

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
0.7
Consensus LogP
0.87
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

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

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