![CAS 1202652-88-7 METHYL(2S)-2-AMINO-2-[4-(TRIFLUOROMETHYL)PHENYL]ACETATE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1202652-88-7.gif)
CAS RN: 1202652-88-7
METHYL(2S)-2-AMINO-2-[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.20250505 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1202652-88-7
- Purity/Analytical Methods: >99.0%
1202652-88-7 / methyl (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetate;hydrochloride
Methyl 2-amino-2-(4-(trifluoromethyl)phenyl)acetate hydrochloride | methyl 2-amino-2-[4-(trifluoromethyl)phenyl]acetate hydrochloride | RefChem:813860
Basic Information
CAS
1202652-88-7
Multi CAS
Yes
Molecular Formula
C10H11ClF3NO2
Molecular Weight
269.650000
Exact Mass
269.043041
SMILES
COC(=O)[C@H](C1=CC=C(C=C1)C(F)(F)F)N.Cl
InChI
InChI=1S/C10H10F3NO2.ClH/c1-16-9(15)8(14)6-2-4-7(5-3-6)10(11,12)13;/h2-5,8H,14H2,1H3;1H/t8-;/m0./s1
InChIKey
OJQJUZZRIPUIBP-QRPNPIFTSA-N
Synonyms
Methyl 2-amino-2-(4-(trifluoromethyl)phenyl)acetate hydrochloride
methyl 2-amino-2-[4-(trifluoromethyl)phenyl]acetate hydrochloride
RefChem:813860
821-667-1
methyl amino[4-(trifluoromethyl)phenyl]acetate hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.64
TPSA
52.32
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.73
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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