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CAS 626244-13-1 (R)-1-phenyl-N-((R)-1-(4-(trifluoroMethyl)phenyl)ethyl)ethanaMine phthalate molecular structure lightbox
CAS RN: 626244-13-1

(R)-1-phenyl-N-((R)-1-(4-(trifluoroMethyl)phenyl)ethyl)ethanaMine phthalate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250605 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS626244-13-1
  • Purity/Analytical Methods: >99.0%
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626244-13-1 / (1R)-1-phenyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]ethanamine;phthalic acid

Standard CAS: 626244-13-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
626244-13-1
Multi CAS
Yes
Molecular Formula
C25F3H24NO4
Molecular Weight
459.500000
Exact Mass
459.165743
InChI
InChI=1S/C17H18F3N.C8H6O4/c1-12(14-6-4-3-5-7-14)21-13(2)15-8-10-16(11-9-15)17(18,19)20;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-13,21H,1-2H3;1-4H,(H,9,10)(H,11,12)/t12-,13-;/m1./s1
InChIKey
GHYBRLKVHRNSJN-OJERSXHUSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
118.21
TPSA
86.63

LogP / Solubility

WLOGP
6.2
MLOGP
5.49
XLogP3
6.2
Consensus LogP
5.96
Log S (ESOL)
-6.6
Class (ESOL)
Insoluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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