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CAS 1227574-31-3 3-(broMoMethyl)-5-(trifluoroMethyl)pyridine molecular structure lightbox
CAS RN: 1227574-31-3

3-(broMoMethyl)-5-(trifluoroMethyl)pyridine

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250322 100mg In stock Shanghai Inquiry
Batchno.20250402 1g In stock Shanghai Inquiry
Batchno.20250806 250mg In stock Shanghai Inquiry
Batchno.20260114 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1227574-31-3
  • Purity/Analytical Methods: >99.0%
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1227574-31-3 / 3-(bromomethyl)-5-(trifluoromethyl)pyridine

Standard CAS: 1227574-31-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227574-31-3
Multi CAS
No
Molecular Formula
C7H5BrF3N
Molecular Weight
240.020000
Exact Mass
238.955750
SMILES
C1=C(C=NC=C1C(F)(F)F)CBr
InChI
InChI=1S/C7H5BrF3N/c8-2-5-1-6(4-12-3-5)7(9,10)11/h1,3-4H,2H2
InChIKey
HXNJVBBHAGFQEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.87
TPSA
12.89

LogP / Solubility

WLOGP
3
MLOGP
2.64
XLogP3
2.3
Consensus LogP
2.65
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.06

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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