CAS RN: 2061996-82-3
METHYL (2S)-2-AMINO-2-(2,4-DIFLUOROPHENYL)ACETATE HYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250210 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2061996-82-3
- Purity/Analytical Methods: >99.0%
2061996-82-3 / methyl (2S)-2-amino-2-(2,4-difluorophenyl)acetate;hydrochloride
Basic Information
CAS
2061996-82-3
Multi CAS
No
Molecular Formula
C9H10ClF2NO2
Molecular Weight
237.630000
Exact Mass
237.036813
SMILES
COC(=O)[C@H](C1=C(C=C(C=C1)F)F)N.Cl
InChI
InChI=1S/C9H9F2NO2.ClH/c1-14-9(13)8(12)6-3-2-5(10)4-7(6)11;/h2-4,8H,12H2,1H3;1H/t8-;/m0./s1
InChIKey
JGIXPMPFXKDMQH-QRPNPIFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.55
TPSA
52.32
LogP / Solubility
WLOGP
1.56
MLOGP
1.38
XLogP3
1.56
Consensus LogP
1.5
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
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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