CAS RN: 129-16-8
MERBROMIN
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
- Product code: starshine_CAS129-16-8
- Purity/Analytical Methods: >99.0%
129-16-8 / MERBROMIN
Basic Information
CAS
129-16-8
Multi CAS
No
Molecular Formula
C20H8Br2HgNa2O6
Molecular Weight
750.700000
Exact Mass
751.816900
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=C=C([C](C=C35)Br)[O-])[O-])Br.[OH-].[Na+].[Na+].[Hg+]
InChI
InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20;;;;/h1-7,23-24H;;;;1H2/q;3*+1;/p-3
InChIKey
JXQGSRKVFQSVTR-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.05
H-bond acceptors
6
H-bond donors
1
Molar refractivity
99.58
TPSA
111.65
LogP / Solubility
WLOGP
-3.25
MLOGP
-2.79
XLogP3
-3.25
Consensus LogP
-3.1
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-1.84
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)
-9.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
Customers Also Viewed
-
-
-
1,8-DINITROANTHRAQUINONE
- CAS RN: 129-39-5
- Product Code: starshine_CAS129-39-5
- Purity/Analytical method: >99.0%
-
1-chloro-5-nitroanthraquinone
- CAS RN: 129-40-8
- Product Code: starshine_CAS129-40-8
- Purity/Analytical method: >99.0%
-
-
