CAS RN: 671-89-6
4-AMINO-6-CHLORO-BENZENE-1,3-DISULFONYL DICHLORIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS671-89-6
- Purity/Analytical Methods: >99.0%
671-89-6 / 4-amino-6-chlorobenzene-1,3-disulfonyl chloride
Basic Information
CAS
671-89-6
Multi CAS
Yes
Molecular Formula
C6H4CL3NO4S2
Molecular Weight
324.600000
Exact Mass
322.864733
InChI
InChI=1S/C6H4Cl3NO4S2/c7-3-1-4(10)6(16(9,13)14)2-5(3)15(8,11)12/h1-2H,10H2
InChIKey
YIZXGHNDQUYDDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.94
TPSA
94.3
LogP / Solubility
WLOGP
1.78
MLOGP
1.58
XLogP3
2.5
Consensus LogP
1.95
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.44
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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