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CAS 183187-82-8 2,6-di(5-bromomethylpyridine-2-yl)pyridine molecular structure lightbox
CAS RN: 183187-82-8

2,6-di(5-bromomethylpyridine-2-yl)pyridine

  • Product code: SSC-084755
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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: 0.25g
  • 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 183187-82-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

183187-82-8 / 2,6-bis[5-(bromomethyl)-2-pyridinyl]pyridine

Standard CAS: 183187-82-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
183187-82-8
Multi CAS
No
Molecular Formula
C17H13Br2N3
Molecular Weight
419.100000
Exact Mass
418.945570
SMILES
C1=CC(=NC(=C1)C2=NC=C(C=C2)CBr)C3=NC=C(C=C3)CBr
InChI
InChI=1S/C17H13Br2N3/c18-8-12-4-6-14(20-10-12)16-2-1-3-17(22-16)15-7-5-13(9-19)11-21-15/h1-7,10-11H,8-9H2
InChIKey
VQMPPZZZYIGCCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
95.96
TPSA
38.67

LogP / Solubility

WLOGP
5
MLOGP
4.42
XLogP3
3.2
Consensus LogP
4.21
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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