CAS RN: 1883347-32-7
4-Acetoxy-3-(cyclopropylmethoxy)benzoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260204 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS1883347-32-7
- Purity/Analytical Methods: >99.0%
1883347-32-7 / 4-acetyloxy-3-(cyclopropylmethoxy)benzoic acid
Basic Information
CAS
1883347-32-7
Multi CAS
No
Molecular Formula
C13H14O5
Molecular Weight
250.250000
Exact Mass
250.084124
SMILES
CC(=O)OC1=C(C=C(C=C1)C(=O)O)OCC2CC2
InChI
InChI=1S/C13H14O5/c1-8(14)18-11-5-4-10(13(15)16)6-12(11)17-7-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,16)
InChIKey
FDEYOJNKVOZUEW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.93
TPSA
72.83
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
2.2
Consensus LogP
2.05
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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