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 |
1214345-01-3 / 2,5-bis(3-fluorophenyl)pyridine
Basic Information
CAS
1214345-01-3
Multi CAS
No
Molecular Formula
C17H11F2N
Molecular Weight
267.270000
Exact Mass
267.085956
SMILES
C1=CC(=CC(=C1)F)C2=CN=C(C=C2)C3=CC(=CC=C3)F
InChI
InChI=1S/C17H11F2N/c18-15-5-1-3-12(9-15)14-7-8-17(20-11-14)13-4-2-6-16(19)10-13/h1-11H
InChIKey
MVHFLFSHHDGGJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
18
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
75.03
TPSA
12.89
LogP / Solubility
WLOGP
4.69
MLOGP
4.14
XLogP3
4.3
Consensus LogP
4.38
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
1-Bromo-3-methoxy-2-(trifluoromethyl)benzene
- CAS RN: 1214345-25-1
- Product Code: SSC-023734
-
-
-
-
