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CAS 1214741-14-6 (S)-1-((R)-1-(3,5-bis(trifluoroMethyl)phenyl)ethoxy)-2-phenylbut-3-en-2-aMine Maleic acid molecular structure lightbox
CAS RN: 1214741-14-6

(S)-1-((R)-1-(3,5-bis(trifluoroMethyl)phenyl)ethoxy)-2-phenylbut-3-en-2-aMine Maleic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251023 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1214741-14-6
  • Purity/Analytical Methods: >99.0%
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1214741-14-6 / (2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid

Standard CAS: 1214741-14-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1214741-14-6
Multi CAS
No
Molecular Formula
C24H23F6NO5
Molecular Weight
519.400000
Exact Mass
519.148042
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@](C=C)(C2=CC=CC=C2)N.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C20H19F6NO.C4H4O4/c1-3-18(27,15-7-5-4-6-8-15)12-28-13(2)14-9-16(19(21,22)23)11-17(10-14)20(24,25)26;5-3(6)1-2-4(7)8/h3-11,13H,1,12,27H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,18-;/m1./s1
InChIKey
OWHDANIMBINPCO-GFLCPJROSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
117.73
TPSA
109.85

LogP / Solubility

WLOGP
5.55
MLOGP
4.93
XLogP3
5.55
Consensus LogP
5.34
Log S (ESOL)
-6.28
Class (ESOL)
Insoluble
Log S (Ali)
-7.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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