CAS RN: 14726-29-5
Fast Blue RR salt
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS14726-29-5
- Purity/Analytical Methods: >99.0%
14726-29-5 / bis(4-benzamido-2,5-dimethoxybenzenediazonium);dichlorozinc;dichloride
Basic Information
CAS
14726-29-5
Multi CAS
No
Molecular Formula
C30H28Cl4N6O6Zn
Molecular Weight
775.800000
Exact Mass
774.008635
SMILES
COC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2)OC)[N+]#N.COC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2)OC)[N+]#N.[Cl-].[Cl-].Cl[Zn]Cl
InChI
InChI=1S/2C15H13N3O3.4ClH.Zn/c2*1-20-13-9-12(18-16)14(21-2)8-11(13)17-15(19)10-6-4-3-5-7-10;;;;;/h2*3-9H,1-2H3;4*1H;/q;;;;;;+2/p-2
InChIKey
LLARVKAOQLUCQI-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
169.08
TPSA
151.42
LogP / Solubility
WLOGP
2.27
MLOGP
2.06
XLogP3
2.27
Consensus LogP
2.2
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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- Product Code: starshine_CAS14726-62-6
- Purity/Analytical method: >99.0%
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![CAS 14731-27-2 5-BENZYLAMINO-[1,3,4]THIADIAZOLE-2-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/14731-27-2.gif)
