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CAS 358780-13-9 6-(TRIFLUOROMETHYL)NICOTINOYL CHLORIDE molecular structure lightbox
CAS RN: 358780-13-9

6-(TRIFLUOROMETHYL)NICOTINOYL CHLORIDE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250118 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS358780-13-9
  • Purity/Analytical Methods: >99.0%
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358780-13-9 / 6-(trifluoromethyl)pyridine-3-carbonyl chloride

Standard CAS: 358780-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
358780-13-9
Multi CAS
No
Molecular Formula
C7H3CLF3NO
Molecular Weight
209.550000
Exact Mass
208.985526
InChI
InChI=1S/C7H3ClF3NO/c8-6(13)4-1-2-5(12-3-4)7(9,10)11/h1-3H
InChIKey
DDIXMUVENCORLG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.42
TPSA
29.96

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
2.3
Consensus LogP
2.32
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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