CAS RN: 2061996-78-7
(S)-Methyl 2-amino-2-(3-fluoro-4-(trifluoromethyl)phenyl)acetate hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251201 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2061996-78-7
- Purity/Analytical Methods: >99.0%
2061996-78-7 / methyl (2S)-2-amino-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetate;hydrochloride
Basic Information
CAS
2061996-78-7
Multi CAS
No
Molecular Formula
C10H10ClF4NO2
Molecular Weight
287.640000
Exact Mass
287.033619
SMILES
COC(=O)[C@H](C1=CC(=C(C=C1)C(F)(F)F)F)N.Cl
InChI
InChI=1S/C10H9F4NO2.ClH/c1-17-9(16)8(15)5-2-3-6(7(11)4-5)10(12,13)14;/h2-4,8H,15H2,1H3;1H/t8-;/m0./s1
InChIKey
VXVAIOKUHJANNX-QRPNPIFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.59
TPSA
52.32
LogP / Solubility
WLOGP
2.44
MLOGP
2.16
XLogP3
2.44
Consensus LogP
2.35
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74
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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