CAS RN: 847615-28-5
2-Chloromethyl-5,6-difluoro-1H-benzoimidazole
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS847615-28-5
- Purity/Analytical Methods: >99.0%
847615-28-5 / 2-(chloromethyl)-5,6-difluoro-1H-benzimidazole
Basic Information
CAS
847615-28-5
Multi CAS
No
Molecular Formula
C8H5CLF2N2
Molecular Weight
202.590000
Exact Mass
202.010932
InChI
InChI=1S/C8H5ClF2N2/c9-3-8-12-6-1-4(10)5(11)2-7(6)13-8/h1-2H,3H2,(H,12,13)
InChIKey
XKSUDTNRLIXEFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.57
TPSA
28.68
LogP / Solubility
WLOGP
2.58
MLOGP
2.27
XLogP3
2.1
Consensus LogP
2.32
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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)
-2.12
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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