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CAS 54238-51-6 1-(4-AMINO-3-CHLORO-5-TRIFLUOROMETHYL-PHENYL)-2-(1,1-DIMETHYL-PROPYLAMINO)-ETHANOL HYDROCHLORIDE molecular structure lightbox
CAS RN: 54238-51-6

1-(4-AMINO-3-CHLORO-5-TRIFLUOROMETHYL-PHENYL)-2-(1,1-DIMETHYL-PROPYLAMINO)-ETHANOL HYDROCHLORIDE

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250625 1ml Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260605 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS54238-51-6
  • Purity/Analytical Methods: >99.0%
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54238-51-6 / 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanol;hydrochloride

Standard CAS: 54238-51-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54238-51-6
Multi CAS
No
Molecular Formula
C14H21CL2F3N2O
Molecular Weight
361.200000
Exact Mass
360.098303
InChI
InChI=1S/C14H20ClF3N2O.ClH/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8;/h5-6,11,20-21H,4,7,19H2,1-3H3;1H
InChIKey
LWJSGOMCMMDPEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
85.45
TPSA
58.28

LogP / Solubility

WLOGP
4.17
MLOGP
3.69
XLogP3
4.17
Consensus LogP
4.01
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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