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CAS 25543-68-4 1,5-DIHYDROXYNAPHTHALENE-2,6-DICARBOXYLIC ACID molecular structure lightbox
CAS RN: 25543-68-4

1,5-DIHYDROXYNAPHTHALENE-2,6-DICARBOXYLIC ACID

  • Product code: SSC-121607
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 25543-68-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

25543-68-4 / 1,5-dihydroxynaphthalene-2,6-dicarboxylic acid

Standard CAS: 25543-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25543-68-4
Multi CAS
No
Molecular Formula
C12H8O6
Molecular Weight
248.190000
Exact Mass
248.032088
SMILES
C1=CC(=C(C2=C1C(=C(C=C2)C(=O)O)O)O)C(=O)O
InChI
InChI=1S/C12H8O6/c13-9-5-1-3-7(11(15)16)10(14)6(5)2-4-8(9)12(17)18/h1-4,13-14H,(H,15,16)(H,17,18)
InChIKey
FZUDMFCCNVDITF-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
2.6
Consensus LogP
1.9
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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