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 |
52780-23-1 / 5-chlorobenzene-1,3-diol
Basic Information
CAS
52780-23-1
Multi CAS
Yes
Molecular Formula
C6H5CLO2
Molecular Weight
144.550000
Exact Mass
143.997807
InChI
InChI=1S/C6H5ClO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H
InChIKey
FQVLOBQILLZLJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
34.78
TPSA
40.46
LogP / Solubility
WLOGP
1.75
MLOGP
1.53
XLogP3
2.6
Consensus LogP
1.96
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately 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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
