Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.1g, 0.25g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
6843-89-6 / ethyl 1,3-dihydroxynaphthalene-2-carboxylate
Basic Information
CAS
6843-89-6
Multi CAS
Yes
Molecular Formula
C13H12O4
Molecular Weight
232.230000
Exact Mass
232.073559
InChI
InChI=1S/C13H12O4/c1-2-17-13(16)11-10(14)7-8-5-3-4-6-9(8)12(11)15/h3-7,14-15H,2H2,1H3
InChIKey
JNVQTZHEEIATCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.23
TPSA
66.76
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
3.2
Consensus LogP
2.59
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
