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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
4659-47-6 / 2,3,6-trichlorobenzaldehyde
Basic Information
CAS
4659-47-6
Multi CAS
Yes
Molecular Formula
C7H3CL3O
Molecular Weight
209.500000
Exact Mass
207.924948
InChI
InChI=1S/C7H3Cl3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H
InChIKey
AURSMWWOMOVHBM-UHFFFAOYSA-N
Physical Properties
Melting Point
86-87 °C
Physical Description
Solid; [HSDB]
Appearance
NEEDLES FROM PETROLEUM ETHER
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.86
TPSA
17.07
LogP / Solubility
WLOGP
3.46
MLOGP
3.05
XLogP3
3.5
Consensus LogP
3.34
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54
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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- CAS RN: 872-53-7
- Product Code: SSC-196893
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