CAS RN: 1181770-76-2
Benzoic acid, 2-ethyl-4-Methoxy-3-Methyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250922 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1181770-76-2
- Purity/Analytical Methods: >99.0%
1181770-76-2 / 2-ethyl-4-methoxy-3-methylbenzoic acid
2-ethyl-4-methoxy-3-methylbenzoic acid | Benzoic acid, 2-ethyl-4-methoxy-3-methyl- | MFCD20661011
Basic Information
CAS
1181770-76-2
Multi CAS
No
Molecular Formula
C11H14O3
Molecular Weight
194.230000
Exact Mass
194.094294
SMILES
CCC1=C(C=CC(=C1C)OC)C(=O)O
InChI
InChI=1S/C11H14O3/c1-4-8-7(2)10(14-3)6-5-9(8)11(12)13/h5-6H,4H2,1-3H3,(H,12,13)
InChIKey
OLTLAARDTZTCBG-UHFFFAOYSA-N
Synonyms
2-ethyl-4-methoxy-3-methylbenzoic acid
Benzoic acid, 2-ethyl-4-methoxy-3-methyl-
MFCD20661011
2-Ethyl-4-methoxy-3-methyl-benzoic Acid
SCHEMBL851860
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.07
TPSA
46.53
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
2.6
Consensus LogP
2.28
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
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)
-2.3
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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