CAS RN: 944718-17-6
3-bromo-5-(1-methyl-1H-pyrazol-4-yl)pyridine
- Product code: SSC-209335
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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
944718-17-6 / 3-bromo-5-(1-methylpyrazol-4-yl)pyridine
Basic Information
CAS
944718-17-6
Multi CAS
No
Molecular Formula
BC9H8Rn3
Molecular Weight
238.080000
Exact Mass
236.990160
InChI
InChI=1S/C9H8BrN3/c1-13-6-8(4-12-13)7-2-9(10)5-11-3-7/h2-6H,1H3
InChIKey
QLEPIXIMTMBVMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
54.14
TPSA
30.71
LogP / Solubility
WLOGP
2.24
MLOGP
1.98
XLogP3
1.5
Consensus LogP
1.91
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.58
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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- CAS RN: 944728-08-9
- Product Code: SSC-209341
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