![CAS 1256818-71-9 4-Bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02556895.gif)
CAS RN: 1256818-71-9
4-Bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1256818-71-9
- Purity/Analytical Methods: >99.0%
1256818-71-9 / 4-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
Basic Information
CAS
1256818-71-9
Multi CAS
No
Molecular Formula
C8H4BrF3N2
Molecular Weight
265.030000
Exact Mass
263.951000
SMILES
C1=CN=C2C(=C1Br)C=C(N2)C(F)(F)F
InChI
InChI=1S/C8H4BrF3N2/c9-5-1-2-13-7-4(5)3-6(14-7)8(10,11)12/h1-3H,(H,13,14)
InChIKey
KGQCJUOLKGWKSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.8
TPSA
28.68
LogP / Solubility
WLOGP
3.34
MLOGP
2.95
XLogP3
2.9
Consensus LogP
3.06
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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