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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
855301-00-7 / 5-(2-chlorophenyl)pyridine-3-carbaldehyde
Basic Information
CAS
855301-00-7
Multi CAS
No
Molecular Formula
C12H8CLNO
Molecular Weight
217.650000
Exact Mass
217.029442
InChI
InChI=1S/C12H8ClNO/c13-12-4-2-1-3-11(12)10-5-9(8-15)6-14-7-10/h1-8H
InChIKey
RQRCKXKGKGODEC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
60.07
TPSA
29.96
LogP / Solubility
WLOGP
3.21
MLOGP
2.83
XLogP3
2.6
Consensus LogP
2.88
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.77
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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