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CAS 2230044-64-9 Naphthalene, 1-ethyl-3-methoxy- molecular structure lightbox
CAS RN: 2230044-64-9

Naphthalene, 1-ethyl-3-methoxy-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250909 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2230044-64-9
  • Purity/Analytical Methods: >99.0%
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2230044-64-9 / 1-ethyl-3-methoxynaphthalene

Standard CAS: 2230044-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2230044-64-9
Multi CAS
No
Molecular Formula
C13H14O
Molecular Weight
186.250000
Exact Mass
186.104465
SMILES
CCC1=CC(=CC2=CC=CC=C21)OC
InChI
InChI=1S/C13H14O/c1-3-10-8-12(14-2)9-11-6-4-5-7-13(10)11/h4-9H,3H2,1-2H3
InChIKey
CQYQLIFPOLWLTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
59.88
TPSA
9.23

LogP / Solubility

WLOGP
3.41
MLOGP
3
XLogP3
3.9
Consensus LogP
3.44
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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