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 | Shenzhen | Inquiry |
2056916-57-3 / 5-bromo-1,8-naphthyridin-2-amine
Basic Information
CAS
2056916-57-3
Multi CAS
No
Molecular Formula
C8H6BrN3
Molecular Weight
224.060000
Exact Mass
222.974510
SMILES
C1=CC(=NC2=NC=CC(=C21)Br)N
InChI
InChI=1S/C8H6BrN3/c9-6-3-4-11-8-5(6)1-2-7(10)12-8/h1-4H,(H2,10,11,12)
InChIKey
CVHRCVWWFNSQJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.65
TPSA
51.8
LogP / Solubility
WLOGP
1.97
MLOGP
1.74
XLogP3
1.8
Consensus LogP
1.84
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
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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