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 | Beijing | Inquiry |
3598-30-9 / 4-(3,4-dihydroxyphenyl)benzene-1,2-diol
Basic Information
CAS
3598-30-9
Multi CAS
Yes
Molecular Formula
C12H10O4
Molecular Weight
218.200000
Exact Mass
218.057909
InChI
InChI=1S/C12H10O4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6,13-16H
InChIKey
MZEFNGQKJROKHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
58.54
TPSA
80.92
LogP / Solubility
WLOGP
2.18
MLOGP
1.92
XLogP3
2.1
Consensus LogP
2.07
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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