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CAS 137932-77-5 2-Naphthalenecarboxylic acid, 4-hydroxy-8-Methoxy-5-Methyl-, ethyl ester molecular structure lightbox
CAS RN: 137932-77-5

2-Naphthalenecarboxylic acid, 4-hydroxy-8-Methoxy-5-Methyl-, ethyl ester

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Batchno.20251021 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS137932-77-5
  • Purity/Analytical Methods: >99.0%
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137932-77-5 / ethyl 4-hydroxy-8-methoxy-5-methylnaphthalene-2-carboxylate

Standard CAS: 137932-77-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137932-77-5
Multi CAS
No
Molecular Formula
C15H16O4
Molecular Weight
260.280000
Exact Mass
260.104859
SMILES
CCOC(=O)C1=CC2=C(C=CC(=C2C(=C1)O)C)OC
InChI
InChI=1S/C15H16O4/c1-4-19-15(17)10-7-11-13(18-3)6-5-9(2)14(11)12(16)8-10/h5-8,16H,4H2,1-3H3
InChIKey
GVOBJKJXYACWHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.86
TPSA
55.76

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
3.4
Consensus LogP
3.04
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly 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)
-2.15

Drug-likeness / Medicinal Chemistry

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

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