Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
25141-58-6 / 2-(2-propan-2-ylphenoxy)acetic acid
Basic Information
CAS
25141-58-6
Multi CAS
No
Molecular Formula
C11H14O3
Molecular Weight
194.230000
Exact Mass
194.094294
SMILES
CC(C)C1=CC=CC=C1OCC(=O)O
InChI
InChI=1S/C11H14O3/c1-8(2)9-5-3-4-6-10(9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKey
HGGPCQVBKJMWHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.66
TPSA
46.53
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
2.8
Consensus LogP
2.36
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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)
-2.29
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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