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CAS 351002-97-6 ETHYL-2 5-DIETHOXYBENZOATE 97 molecular structure lightbox
CAS RN: 351002-97-6

ETHYL-2 5-DIETHOXYBENZOATE 97

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Batchno.20260129 1g In stock Inquiry
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  • Product code: starshine_CAS351002-97-6
  • Purity/Analytical Methods: >99.0%
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351002-97-6 / ethyl 2,5-diethoxybenzoate

Standard CAS: 351002-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
351002-97-6
Multi CAS
No
Molecular Formula
C13H18O4
Molecular Weight
238.280000
Exact Mass
238.120509
InChI
InChI=1S/C13H18O4/c1-4-15-10-7-8-12(16-5-2)11(9-10)13(14)17-6-3/h7-9H,4-6H2,1-3H3
InChIKey
VTTHMKXCMAWQTF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
64.74
TPSA
44.76

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
2.7
Consensus LogP
2.57
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

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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