CAS RN: 85-34-7
CHLORFENAC
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS85-34-7
- Purity/Analytical Methods: >99.0%
85-34-7 / 2-(2,3,6-trichlorophenyl)acetic acid
Basic Information
CAS
85-34-7
Multi CAS
Yes
Molecular Formula
C8H5CL3O2
Molecular Weight
239.500000
Exact Mass
237.935512
InChI
InChI=1S/C8H5Cl3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKey
QZXCCPZJCKEPSA-UHFFFAOYSA-N
Physical Properties
Melting Point
161 °C
Physical Description
Colorless solid; [HSDB] White solid
Appearance
CRYSTALS FROM BENZENE
COLORLESS SOLID
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.81
TPSA
37.3
LogP / Solubility
WLOGP
3.27
MLOGP
2.89
XLogP3
3.2
Consensus LogP
3.12
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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)
-1.86
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
