CAS RN: 91047-79-9
(E)-3-(3-ethoxy-3-oxoprop-1-en-1-yl)benzoic acid
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250626 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINE926968
91047-79-9 / 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
Basic Information
CAS
91047-79-9
Multi CAS
Yes
Molecular Formula
C12H12O4
Molecular Weight
220.220000
Exact Mass
220.073559
InChI
InChI=1S/C12H12O4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3,(H,14,15)/b7-6+
InChIKey
VQKMUYLJAOIAHQ-VOTSOKGWSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.07
TPSA
63.6
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
2.1
Consensus LogP
1.93
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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