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CAS 1197904-83-8 3-Pyridinemethanamine, N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy- molecular structure lightbox
CAS RN: 1197904-83-8

3-Pyridinemethanamine, N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-

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Batchno.20250403 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1197904-83-8
  • Purity/Analytical Methods: >99.0%
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1197904-83-8 / 3-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-5-(trifluoromethyl)pyridin-2-amine

3-Pyridinemethanamine, N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy- | 3-Chloro-N-((6-methoxypyridin-3-yl)methyl)-5-(trifluoromethyl)pyridin-2-amine | 3-chloro-N-[(6-methoxypyridin-3-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine

Standard CAS: 1197904-83-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1197904-83-8
Multi CAS
No
Molecular Formula
C13H11ClF3N3O
Molecular Weight
317.690000
Exact Mass
317.054274
SMILES
COC1=NC=C(C=C1)CNC2=C(C=C(C=N2)C(F)(F)F)Cl
InChI
InChI=1S/C13H11ClF3N3O/c1-21-11-3-2-8(5-18-11)6-19-12-10(14)4-9(7-20-12)13(15,16)17/h2-5,7H,6H2,1H3,(H,19,20)
InChIKey
CAZQJUVJXKDTBJ-UHFFFAOYSA-N
Synonyms
3-Pyridinemethanamine, N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy- 3-Chloro-N-((6-methoxypyridin-3-yl)methyl)-5-(trifluoromethyl)pyridin-2-amine 3-chloro-N-[(6-methoxypyridin-3-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine starbld0002802 XH1445

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.36
TPSA
47.04

LogP / Solubility

WLOGP
3.77
MLOGP
3.33
XLogP3
3.4
Consensus LogP
3.5
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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