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 | Beijing | Inquiry |
2181780-00-5 / 5-bromo-7-fluoroquinoline-8-carbonitrile
Basic Information
CAS
2181780-00-5
Multi CAS
No
Molecular Formula
C10H4BrFN2
Molecular Weight
251.050000
Exact Mass
249.954190
SMILES
C1=CC2=C(C=C(C(=C2N=C1)C#N)F)Br
InChI
InChI=1S/C10H4BrFN2/c11-8-4-9(12)7(5-13)10-6(8)2-1-3-14-10/h1-4H
InChIKey
PHTGVPZHTBCDGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
54.12
TPSA
36.68
LogP / Solubility
WLOGP
3.01
MLOGP
2.65
XLogP3
2.7
Consensus LogP
2.79
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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