CAS RN: 6331-96-0
3,4-Dichloroaniline-6-sulfonic acid
Product Availability
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8 package records7 with current stock2 grade groups
- Product code: starshine_CAS6331-96-0
- Purity/Analytical Methods: >99.0%
6331-96-0 / 2-amino-4,5-dichlorobenzenesulfonic acid
Basic Information
CAS
6331-96-0
Multi CAS
Yes
Molecular Formula
C6H5CL2NO3S
Molecular Weight
242.080000
Exact Mass
240.936720
InChI
InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)
InChIKey
AKLDPNVZTZIVFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.69
TPSA
80.39
LogP / Solubility
WLOGP
1.82
MLOGP
1.61
XLogP3
1.8
Consensus LogP
1.74
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.9
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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