![CAS 2061996-63-0 (S)-1-(2,2-Difluorobenzo[d][1,3]dioxol-4-yl)ethanamine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2061996-63-0.png)
CAS RN: 2061996-63-0
(S)-1-(2,2-Difluorobenzo[d][1,3]dioxol-4-yl)ethanamine hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251124 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2061996-63-0
- Purity/Analytical Methods: >99.0%
2061996-63-0 / (1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanamine;hydrochloride
Basic Information
CAS
2061996-63-0
Multi CAS
No
Molecular Formula
C9H10ClF2NO2
Molecular Weight
237.630000
Exact Mass
237.036813
SMILES
C[C@@H](C1=C2C(=CC=C1)OC(O2)(F)F)N.Cl
InChI
InChI=1S/C9H9F2NO2.ClH/c1-5(12)6-3-2-4-7-8(6)14-9(10,11)13-7;/h2-5H,12H2,1H3;1H/t5-;/m0./s1
InChIKey
DUXCNXPNMSAOOM-JEDNCBNOSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.5
TPSA
44.48
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
2.45
Consensus LogP
2.35
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.43
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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![CAS 2061996-73-2 (2R)-2-AMINO-2-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]ETHAN-1-OL HCL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2061996-73-2.png)
