![CAS 1197904-83-8 3-Pyridinemethanamine, N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1197904-83-8.gif)
CAS RN: 1197904-83-8
3-Pyridinemethanamine, N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-methoxy-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250403 | 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1197904-83-8
- Purity/Analytical Methods: >99.0%
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
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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