![CAS 1689566-03-7 N-[(2E)-1-[(6-chloropyridin-3-yl)methyl]pyridin-2 (1H)-ylidene]-2,2,2-trifluoroacetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1689566-03-7.gif)
CAS RN: 1689566-03-7
N-[(2E)-1-[(6-chloropyridin-3-yl)methyl]pyridin-2 (1H)-ylidene]-2,2,2-trifluoroacetamide
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260610 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1689566-03-7
- Purity/Analytical Methods: >99.0%
1689566-03-7 / N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2,2,2-trifluoroacetamide
Basic Information
CAS
1689566-03-7
Multi CAS
No
Molecular Formula
C13H9ClF3N3O
Molecular Weight
315.680000
Exact Mass
315.038624
SMILES
C1=CC(=NC(=O)C(F)(F)F)N(C=C1)CC2=CN=C(C=C2)Cl
InChI
InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2
InChIKey
DHQKLWKZSFCKTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
69.41
TPSA
47.25
LogP / Solubility
WLOGP
2.57
MLOGP
2.28
XLogP3
3
Consensus LogP
2.62
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H341 (63.6%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
H361 (36.4%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P264+P265, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P405, and P501
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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