CAS RN: 13958-99-1
3-Bromopyridine-4-carboxamide
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-050199
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 | Hong Kong | Inquiry |
13958-99-1 / 3-bromopyridine-4-carboxamide
Basic Information
CAS
13958-99-1
Multi CAS
No
Molecular Formula
C6H5BrN2O
Molecular Weight
201.020000
Exact Mass
199.958530
SMILES
C1=CN=CC(=C1C(=O)N)Br
InChI
InChI=1S/C6H5BrN2O/c7-5-3-9-2-1-4(5)6(8)10/h1-3H,(H2,8,10)
InChIKey
YQOHJFWLALWBBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.45
TPSA
55.98
LogP / Solubility
WLOGP
0.94
MLOGP
0.83
XLogP3
0.4
Consensus LogP
0.72
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
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)
-3.28
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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