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CAS 749875-15-8 2-BROMO-4-(TRIFLUOROMETHYL)NICOTINIC ACID molecular structure lightbox
CAS RN: 749875-15-8

2-BROMO-4-(TRIFLUOROMETHYL)NICOTINIC ACID

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260309 100mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250221 1g In stock Shanghai Inquiry
Batchno.20250825 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250225 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS749875-15-8
  • Purity/Analytical Methods: >99.0%
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749875-15-8 / 2-bromo-4-(trifluoromethyl)pyridine-3-carboxylic acid

Standard CAS: 749875-15-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
749875-15-8
Multi CAS
No
Molecular Formula
BC7H3NO2Rf3
Molecular Weight
270.000000
Exact Mass
268.929930
InChI
InChI=1S/C7H3BrF3NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14)
InChIKey
CHJZDOUVZPWBKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.9
TPSA
50.19

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.3
Consensus LogP
2.37
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.55

Drug-likeness / Medicinal Chemistry

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

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