CAS RN: 1805137-37-4
3-Bromo-2-chloro-4-(difluoromethoxy)pyridine
Product Availability
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3 package records1 with current stock1 grade group
- Product code: LINB888028
1805137-37-4 / 3-bromo-2-chloro-4-(difluoromethoxy)pyridine
Basic Information
CAS
1805137-37-4
Multi CAS
No
Molecular Formula
C6H3BrClF2NO
Molecular Weight
258.450000
Exact Mass
256.905460
SMILES
C1=CN=C(C(=C1OC(F)F)Br)Cl
InChI
InChI=1S/C6H3BrClF2NO/c7-4-3(12-6(9)10)1-2-11-5(4)8/h1-2,6H
InChIKey
IGPNMARLFKSZIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
43.58
TPSA
22.12
LogP / Solubility
WLOGP
3.1
MLOGP
2.73
XLogP3
3.4
Consensus LogP
3.08
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly 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)
-2.1
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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