CAS RN: 1383578-03-7
4,8-Dihydroxynapthalene-2,6-dicarboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250510 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LIND914267
1383578-03-7 / 4,8-dihydroxynaphthalene-2,6-dicarboxylic acid
Basic Information
CAS
1383578-03-7
Multi CAS
No
Molecular Formula
C12H8O6
Molecular Weight
248.190000
Exact Mass
248.032088
SMILES
C1=C(C=C(C2=C1C(=CC(=C2)C(=O)O)O)O)C(=O)O
InChI
InChI=1S/C12H8O6/c13-9-4-6(12(17)18)2-8-7(9)1-5(11(15)16)3-10(8)14/h1-4,13-14H,(H,15,16)(H,17,18)
InChIKey
POXYDFYKMVBSTR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
61.2
TPSA
115.06
LogP / Solubility
WLOGP
1.65
MLOGP
1.46
XLogP3
1.5
Consensus LogP
1.54
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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