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CAS 104175-23-7 2,4-diethylbenzoic acid molecular structure lightbox
CAS RN: 104175-23-7

2,4-diethylbenzoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251229 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS104175-23-7
  • Purity/Analytical Methods: >99.0%
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104175-23-7 / 2,4-diethylbenzoic acid

2,4-diethylbenzoic acid | MFCD20641288 | 2,4-diethylbenzoicacid

Standard CAS: 104175-23-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104175-23-7
Multi CAS
No
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
CCC1=CC(=C(C=C1)C(=O)O)CC
InChI
InChI=1S/C11H14O2/c1-3-8-5-6-10(11(12)13)9(4-2)7-8/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKey
SQGIOBQKNXOJTC-UHFFFAOYSA-N
Synonyms
2,4-diethylbenzoic acid MFCD20641288 2,4-diethylbenzoicacid SCHEMBL3385017 SCHEMBL11687281

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.16
TPSA
37.3

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
3
Consensus LogP
2.57
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly 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)
-2.03

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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