CAS RN: 1810074-80-6
(R)-2-Amino-3-(4-(trifluoromethoxy)phenyl)propanoic acid hydrochloride
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250623 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1810074-80-6
- Purity/Analytical Methods: >99.0%
1810074-80-6 / (2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride
Basic Information
CAS
1810074-80-6
Multi CAS
No
Molecular Formula
C10H11ClF3NO3
Molecular Weight
285.650000
Exact Mass
285.037955
SMILES
C1=CC(=CC=C1C[C@H](C(=O)O)N)OC(F)(F)F.Cl
InChI
InChI=1S/C10H10F3NO3.ClH/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16;/h1-4,8H,5,14H2,(H,15,16);1H/t8-;/m1./s1
InChIKey
UAKYDNOGIWVOQQ-DDWIOCJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.69
TPSA
72.55
LogP / Solubility
WLOGP
1.96
MLOGP
1.74
XLogP3
1.96
Consensus LogP
1.89
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-3.07
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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