CAS RN: 98-44-2
2-Amino-1,4-benzenedisulfonic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS98-44-2
- Purity/Analytical Methods: >99.0%
98-44-2 / 2-aminobenzene-1,4-disulfonic acid
Basic Information
CAS
98-44-2
Multi CAS
Yes
Molecular Formula
C6H7NO6S2
Molecular Weight
253.300000
Exact Mass
252.971479
InChI
InChI=1S/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)
InChIKey
LDCCBULMAFILCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
50.48
TPSA
134.76
LogP / Solubility
WLOGP
-0.24
MLOGP
-0.2
XLogP3
-0.2
Consensus LogP
-0.21
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-4.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- CAS RN: 99-18-3
- Product Code: starshine_CAS99-18-3
- Purity/Analytical method: >99.0%
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