CAS RN: 1810074-87-3
(R)-1-(3-Chloro-4-(trifluoromethyl)phenyl)ethanamine hydrochloride
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250503 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1810074-87-3
- Purity/Analytical Methods: >99.0%
1810074-87-3 / (1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
Basic Information
CAS
1810074-87-3
Multi CAS
No
Molecular Formula
C9H10Cl2F3N
Molecular Weight
260.080000
Exact Mass
259.014239
SMILES
C[C@H](C1=CC(=C(C=C1)C(F)(F)F)Cl)N.Cl
InChI
InChI=1S/C9H9ClF3N.ClH/c1-5(14)6-2-3-7(8(10)4-6)9(11,12)13;/h2-5H,14H2,1H3;1H/t5-;/m1./s1
InChIKey
MKLIPTAHHVPGMI-NUBCRITNSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.3
TPSA
26.02
LogP / Solubility
WLOGP
3.8
MLOGP
3.35
XLogP3
3.8
Consensus LogP
3.65
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61
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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