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 |
71989-93-0 / 2,4,6-trihydroxybenzoic acid;hydrate
Basic Information
CAS
71989-93-0
Multi CAS
Yes
Molecular Formula
C7H8O6
Molecular Weight
188.130000
Exact Mass
188.032088
InChI
InChI=1S/C7H6O5.H2O/c8-3-1-4(9)6(7(11)12)5(10)2-3;/h1-2,8-10H,(H,11,12);1H2
InChIKey
HWZIRFCGHAROOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
42.01
TPSA
129.49
LogP / Solubility
WLOGP
-0.32
MLOGP
-0.29
XLogP3
-0.32
Consensus LogP
-0.31
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
