CAS RN: 2703745-60-0
Benzenemethanamine, α,2-dimethyl-3-(trifluoromethyl)-, hydrochloride (1:1), (αS)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250901 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2703745-60-0
- Purity/Analytical Methods: >99.0%
2703745-60-0 / (1S)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
Basic Information
CAS
2703745-60-0
Multi CAS
No
Molecular Formula
C10H13ClF3N
Molecular Weight
239.660000
Exact Mass
239.068862
SMILES
CC1=C(C=CC=C1C(F)(F)F)[C@H](C)N.Cl
InChI
InChI=1S/C10H12F3N.ClH/c1-6-8(7(2)14)4-3-5-9(6)10(11,12)13;/h3-5,7H,14H2,1-2H3;1H/t7-;/m0./s1
InChIKey
GQLJZDHBPFJQCF-FJXQXJEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.03
TPSA
26.02
LogP / Solubility
WLOGP
3.46
MLOGP
3.05
XLogP3
3.46
Consensus LogP
3.32
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly 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)
-1.73
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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