CAS RN: 2224-00-2
2-Ethoxy-1-naphthoic Acid
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTE0486
- Purity/Analytical Methods: >99.0%(T)(HPLC)
2224-00-2 / 2-ethoxynaphthalene-1-carboxylic acid
Basic Information
CAS
2224-00-2
Multi CAS
No
Molecular Formula
C13H12O3
Molecular Weight
216.230000
Exact Mass
216.078644
SMILES
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)O
InChI
InChI=1S/C13H12O3/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3,(H,14,15)
InChIKey
MYFBSSDLYGWAHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.08
TPSA
46.53
LogP / Solubility
WLOGP
2.94
MLOGP
2.59
XLogP3
3
Consensus LogP
2.84
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
