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
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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
13728-34-2 / dimethyl naphthalene-2,3-dicarboxylate
Basic Information
CAS
13728-34-2
Multi CAS
No
Molecular Formula
C14H12O4
Molecular Weight
244.240000
Exact Mass
244.073559
SMILES
COC(=O)C1=CC2=CC=CC=C2C=C1C(=O)OC
InChI
InChI=1S/C14H12O4/c1-17-13(15)11-7-9-5-3-4-6-10(9)8-12(11)14(16)18-2/h3-8H,1-2H3
InChIKey
MPDGBCOIHNLQMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
66.63
TPSA
52.6
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
2.8
Consensus LogP
2.45
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
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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