CAS RN: 1019780-48-3
5-((1H-imidazol-1-yl)methyl)-2-bromopyridine
- Product code: SSC-003133
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1019780-48-3 / 2-bromo-5-(imidazol-1-ylmethyl)pyridine
5-((1H-imidazol-1-yl)methyl)-2-bromopyridine | MFCD25954275 | CHEMBL2011241
Basic Information
CAS
1019780-48-3
Multi CAS
No
Molecular Formula
C9H8BrN3
Molecular Weight
238.080000
Exact Mass
236.990160
SMILES
C1=CC(=NC=C1CN2C=CN=C2)Br
InChI
InChI=1S/C9H8BrN3/c10-9-2-1-8(5-12-9)6-13-4-3-11-7-13/h1-5,7H,6H2
InChIKey
RMVSKVIWDJAADC-UHFFFAOYSA-N
Synonyms
5-((1H-imidazol-1-yl)methyl)-2-bromopyridine
MFCD25954275
CHEMBL2011241
SCHEMBL2730259
RMVSKVIWDJAADC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
53.27
TPSA
30.71
LogP / Solubility
WLOGP
2.09
MLOGP
1.84
XLogP3
1.6
Consensus LogP
1.84
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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