![CAS 129042-60-0 3-Amino-3-benzo[1,3]dioxol-5-yl-propionic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/129042-60-0.gif)
CAS RN: 129042-60-0
3-Amino-3-benzo[1,3]dioxol-5-yl-propionic acid
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250919 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-036236
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 | Shanghai | Inquiry |
129042-60-0 / 3-amino-3-(1,3-benzodioxol-5-yl)propanoic acid
Basic Information
CAS
129042-60-0
Multi CAS
No
Molecular Formula
C10H11NO4
Molecular Weight
209.200000
Exact Mass
209.068808
SMILES
C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)N
InChI
InChI=1S/C10H11NO4/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7H,4-5,11H2,(H,12,13)
InChIKey
DJWMFJZOSZPAHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.75
TPSA
81.78
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
XLogP3
-2
Consensus LogP
-0.11
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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