CAS RN: 548-80-1
Chromotrope 2B
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTC0548
548-80-1 / disodium;4,5-dihydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
Basic Information
CAS
548-80-1
Multi CAS
Yes
Molecular Formula
C16H9N3NA2O10S2
Molecular Weight
513.400000
Exact Mass
512.952474
InChI
InChI=1S/C16H11N3O10S2.2Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;;/h1-7,20-21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKey
AXUUHWJXDWBCSG-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Rotatable bonds
5
H-bond acceptors
12
H-bond donors
2
Molar refractivity
100.48
TPSA
222.72
LogP / Solubility
WLOGP
-3.61
MLOGP
-3.14
XLogP3
-3.61
Consensus LogP
-3.45
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.6
Class (SILICOS-IT)
Very 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)
-8.41
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- CAS RN: 548-03-8
- Product Code: starshine_CAS548-03-8
- Purity/Analytical method: >99.0%
