![CAS 55458-77-0 2-[4-(2-Aminoethyl)phenoxy]acetic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/55458-77-0.gif)
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: 5g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
55458-77-0 / 2-[4-(2-aminoethyl)phenoxy]acetic acid
Basic Information
CAS
55458-77-0
Multi CAS
No
Molecular Formula
C10H13NO3
Molecular Weight
195.210000
Exact Mass
195.089543
InChI
InChI=1S/C10H13NO3/c11-6-5-8-1-3-9(4-2-8)14-7-10(12)13/h1-4H,5-7,11H2,(H,12,13)
InChIKey
DGPWASIVWNADCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.33
TPSA
72.55
LogP / Solubility
WLOGP
0.65
MLOGP
0.57
XLogP3
-1.5
Consensus LogP
-0.09
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately 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)
-3.45
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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