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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
207742-88-9 / 3,4,5-trihydroxybenzaldehyde;hydrate
Basic Information
CAS
207742-88-9
Multi CAS
No
Molecular Formula
C7H8O5
Molecular Weight
172.130000
Exact Mass
172.037173
SMILES
C1=C(C=C(C(=C1O)O)O)C=O.O
InChI
InChI=1S/C7H6O4.H2O/c8-3-4-1-5(9)7(11)6(10)2-4;/h1-3,9-11H;1H2
InChIKey
OSEOMYNJYKADOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
40.44
TPSA
109.26
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.19
XLogP3
-0.21
Consensus LogP
-0.2
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-0.82
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)
-3.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
