![CAS 1177093-05-8 Methyl 3-aMino-3-(benzo[d][1,3]dioxol-5-yl)propanoate hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1177093-05-8.gif)
CAS RN: 1177093-05-8
Methyl 3-aMino-3-(benzo[d][1,3]dioxol-5-yl)propanoate hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250807 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1177093-05-8
- Purity/Analytical Methods: >99.0%
1177093-05-8 / methyl 3-amino-3-(1,3-benzodioxol-5-yl)propanoate;hydrochloride
Methyl 3-amino-3-(benzo[d][1,3]dioxol-5-yl)propanoate hydrochloride | Methyl 3-amino-3-(1,3-benzodioxol-5-yl)propanoate hydrochloride | MFCD09864841
Basic Information
CAS
1177093-05-8
Multi CAS
No
Molecular Formula
C11H14ClNO4
Molecular Weight
259.680000
Exact Mass
259.061136
SMILES
COC(=O)CC(C1=CC2=C(C=C1)OCO2)N.Cl
InChI
InChI=1S/C11H13NO4.ClH/c1-14-11(13)5-8(12)7-2-3-9-10(4-7)16-6-15-9;/h2-4,8H,5-6,12H2,1H3;1H
InChIKey
IVKKOAMWYVPZCG-UHFFFAOYSA-N
Synonyms
Methyl 3-amino-3-(benzo[d][1,3]dioxol-5-yl)propanoate hydrochloride
Methyl 3-amino-3-(1,3-benzodioxol-5-yl)propanoate hydrochloride
MFCD09864841
Methyl 3-amino-3-(1,3-benzodioxol-5-yl)propanoatehydrochloride
methyl 3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.37
TPSA
70.78
LogP / Solubility
WLOGP
1.4
MLOGP
1.24
XLogP3
1.4
Consensus LogP
1.35
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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