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CAS 88709-18-6 Benzoic acid, 2-ethoxy-4-methyl- molecular structure lightbox
CAS RN: 88709-18-6

Benzoic acid, 2-ethoxy-4-methyl-

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Batchno.20251002 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS88709-18-6
  • Purity/Analytical Methods: >99.0%
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88709-18-6 / 2-ethoxy-4-methylbenzoic acid

Standard CAS: 88709-18-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88709-18-6
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
InChI
InChI=1S/C10H12O3/c1-3-13-9-6-7(2)4-5-8(9)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)
InChIKey
DDNLKGZAXUDTMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.31
TPSA
46.53

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
3.1
Consensus LogP
2.34
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-2.33

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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