CAS RN: 88-43-7
4-Chloroaniline-3-sulfonic Acid
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: ICTC0116
- Purity/Analytical Methods: >98.0%(T)(HPLC)
88-43-7 / 5-amino-2-chlorobenzenesulfonic acid
Basic Information
CAS
88-43-7
Multi CAS
Yes
Molecular Formula
C6H6CLNO3S
Molecular Weight
207.640000
Exact Mass
206.975692
InChI
InChI=1S/C6H6ClNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKey
VPXCXBHLKDPWQV-UHFFFAOYSA-N
Physical Properties
Physical Description
White to light-gray solid; [HSDB]
Appearance
WHITE TO LIGHT-GREY POWDER
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.68
TPSA
80.39
LogP / Solubility
WLOGP
1.17
MLOGP
1.03
XLogP3
0.4
Consensus LogP
0.87
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16
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
