CAS RN: 86053-95-4
2-AMINO-2-(3,4,5-TRIMETHOXYPHENYL)ACETIC ACID HYDROCHLORIDE
- Product code: SSC-194857
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 | Shenzhen | Inquiry |
86053-95-4 / 2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid;hydrochloride
Basic Information
CAS
86053-95-4
Multi CAS
No
Molecular Formula
C11H16CLNO5
Molecular Weight
277.700000
Exact Mass
277.071700
InChI
InChI=1S/C11H15NO5.ClH/c1-15-7-4-6(9(12)11(13)14)5-8(16-2)10(7)17-3;/h4-5,9H,12H2,1-3H3,(H,13,14);1H
InChIKey
LVSJJZUVMFBFQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
67.91
TPSA
91.01
LogP / Solubility
WLOGP
1.22
MLOGP
1.08
XLogP3
1.22
Consensus LogP
1.17
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
