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 |
887973-56-0 / 3-(5-formyl-3-pyridinyl)benzonitrile
Basic Information
CAS
887973-56-0
Multi CAS
No
Molecular Formula
C13H8N2O
Molecular Weight
208.210000
Exact Mass
208.063663
InChI
InChI=1S/C13H8N2O/c14-6-10-2-1-3-12(4-10)13-5-11(9-16)7-15-8-13/h1-5,7-9H
InChIKey
BOHZZEDUACILBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.78
TPSA
53.75
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
1.7
Consensus LogP
2.09
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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