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 |
1469018-93-6 / 3-N-(4-fluorophenyl)pyridine-3,4-diamine
Basic Information
CAS
1469018-93-6
Multi CAS
No
Molecular Formula
C11H10FN3
Molecular Weight
203.220000
Exact Mass
203.085875
SMILES
C1=CC(=CC=C1NC2=C(C=CN=C2)N)F
InChI
InChI=1S/C11H10FN3/c12-8-1-3-9(4-2-8)15-11-7-14-6-5-10(11)13/h1-7,15H,(H2,13,14)
InChIKey
MYHWWRRQMWGHJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.33
TPSA
50.94
LogP / Solubility
WLOGP
2.55
MLOGP
2.24
XLogP3
1.8
Consensus LogP
2.2
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.15
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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