![CAS 2641915-74-2 2-Amino-3-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)propanoic acid hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2641915-74-2.gif)
CAS RN: 2641915-74-2
2-Amino-3-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)propanoic acid 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.20250424 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2641915-74-2
- Purity/Analytical Methods: >99.0%
2641915-74-2 / 2-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid;hydrochloride
Basic Information
CAS
2641915-74-2
Multi CAS
No
Molecular Formula
C10H10ClF2NO4
Molecular Weight
281.640000
Exact Mass
281.026642
SMILES
C1=CC2=C(C=C1CC(C(=O)O)N)OC(O2)(F)F.Cl
InChI
InChI=1S/C10H9F2NO4.ClH/c11-10(12)16-7-2-1-5(4-8(7)17-10)3-6(13)9(14)15;/h1-2,4,6H,3,13H2,(H,14,15);1H
InChIKey
SEOFBDFPMWILKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.21
TPSA
81.78
LogP / Solubility
WLOGP
1.38
MLOGP
1.23
XLogP3
1.38
Consensus LogP
1.33
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
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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