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CAS 157071-79-9 3-chloro-N,N-diMethyl-5-(trifluoroMethyl)pyridin-2-aMine molecular structure lightbox
CAS RN: 157071-79-9

3-chloro-N,N-diMethyl-5-(trifluoroMethyl)pyridin-2-aMine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260621 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS157071-79-9
  • Purity/Analytical Methods: >99.0%
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157071-79-9 / 3-chloro-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine

Standard CAS: 157071-79-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157071-79-9
Multi CAS
No
Molecular Formula
C8H8ClF3N2
Molecular Weight
224.610000
Exact Mass
224.032810
SMILES
CN(C)C1=C(C=C(C=N1)C(F)(F)F)Cl
InChI
InChI=1S/C8H8ClF3N2/c1-14(2)7-6(9)3-5(4-13-7)8(10,11)12/h3-4H,1-2H3
InChIKey
RXUQWDZDFAFXSS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.58
TPSA
16.13

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
2.8
Consensus LogP
2.7
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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