CAS RN: 351424-20-9
4-chloro-2-(2-(2-chlorophenoxy)acetamido)benzoic acid
Product Availability
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12 package records12 with current stock4 grade groups
- Product code: starshine_CAS351424-20-9
- Purity/Analytical Methods: >99.0%
351424-20-9 / 4-chloro-2-[[2-(2-chlorophenoxy)acetyl]amino]benzoic acid
Basic Information
CAS
351424-20-9
Multi CAS
No
Molecular Formula
C15H11CL2NO4
Molecular Weight
340.200000
Exact Mass
339.006513
InChI
InChI=1S/C15H11Cl2NO4/c16-9-5-6-10(15(20)21)12(7-9)18-14(19)8-22-13-4-2-1-3-11(13)17/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKey
CVQCJPCMPGKEDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
83.99
TPSA
75.63
LogP / Solubility
WLOGP
3.71
MLOGP
3.28
XLogP3
4.1
Consensus LogP
3.7
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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