CAS RN: 36053-80-2
3-((2,4-dimethylphenyl)amino)propanoic acid(WXC09528)
- Product code: SSC-143152
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
36053-80-2 / 3-(2,4-dimethylanilino)propanoic acid
Basic Information
CAS
36053-80-2
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
InChI
InChI=1S/C11H15NO2/c1-8-3-4-10(9(2)7-8)12-6-5-11(13)14/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
InChIKey
XBIJEMZZXRYNNR-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
2
Molar refractivity
56.66
TPSA
49.33
LogP / Solubility
WLOGP
2.19
MLOGP
1.93
XLogP3
2.7
Consensus LogP
2.27
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
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)
-2.34
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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- CAS RN: 36053-96-0
- Product Code: starshine_CAS36053-96-0
- Purity/Analytical method: >99.0%
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