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: 0.1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1214344-98-5 / 2,5-dipyridin-4-ylbenzaldehyde
Basic Information
CAS
1214344-98-5
Multi CAS
No
Molecular Formula
C17H12N2O
Molecular Weight
260.290000
Exact Mass
260.094963
SMILES
C1=CC(=C(C=C1C2=CC=NC=C2)C=O)C3=CC=NC=C3
InChI
InChI=1S/C17H12N2O/c20-12-16-11-15(13-3-7-18-8-4-13)1-2-17(16)14-5-9-19-10-6-14/h1-12H
InChIKey
UGVILPKAAXAGON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
78.29
TPSA
42.85
LogP / Solubility
WLOGP
3.62
MLOGP
3.2
XLogP3
2.5
Consensus LogP
3.11
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly 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)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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1-Bromo-3-methoxy-2-(trifluoromethyl)benzene
- CAS RN: 1214345-25-1
- Product Code: SSC-023734
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