CAS RN: 1227585-37-6
5-Bromo-2-bromomethyl-3-(trifluoromethyl)pyridine
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- Product code: starshine_CAS1227585-37-6
- Purity/Analytical Methods: >99.0%
1227585-37-6 / 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)pyridine
Basic Information
CAS
1227585-37-6
Multi CAS
No
Molecular Formula
C7H4Br2F3N
Molecular Weight
318.920000
Exact Mass
318.864210
SMILES
C1=C(C=NC(=C1C(F)(F)F)CBr)Br
InChI
InChI=1S/C7H4Br2F3N/c8-2-6-5(7(10,11)12)1-4(9)3-13-6/h1,3H,2H2
InChIKey
CDMPOYLOXGKPSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
49.57
TPSA
12.89
LogP / Solubility
WLOGP
3.76
MLOGP
3.32
XLogP3
3
Consensus LogP
3.36
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
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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