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CAS 782482-51-3 (S)-3-(tert-butyl(2-(2,4-difluorophenyl)-2-hydroxyethyl)amino)propanenitrile molecular structure lightbox
CAS RN: 782482-51-3

(S)-3-(tert-butyl(2-(2,4-difluorophenyl)-2-hydroxyethyl)amino)propanenitrile

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Batchno.20250617 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS782482-51-3
  • Purity/Analytical Methods: >99.0%
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782482-51-3 / 3-[tert-butyl-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]propanenitrile

Standard CAS: 782482-51-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
782482-51-3
Multi CAS
Yes
Molecular Formula
C15F2H20N2O
Molecular Weight
282.330000
Exact Mass
282.154370
InChI
InChI=1S/C15H20F2N2O/c1-15(2,3)19(8-4-7-18)10-14(20)12-6-5-11(16)9-13(12)17/h5-6,9,14,20H,4,8,10H2,1-3H3/t14-/m1/s1
InChIKey
TZANTSKRYJQTMM-CQSZACIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.87
TPSA
47.26

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
2
Consensus LogP
2.56
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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