CAS RN: 219957-04-7
POLY(1-(4-(3-CARBOXY-4-HYDROXYPHENYLAZO&
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251216 | 200mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS219957-04-7
- Purity/Analytical Methods: >99.0%
219957-04-7 / sodium 3-[4-(ethenylsulfamoyl)phenyl]imino-6-hydroxycyclohexa-1,5-diene-1-carboxylate
Basic Information
CAS
219957-04-7
Multi CAS
No
Molecular Formula
C15H13N2NaO5S
Molecular Weight
356.300000
Exact Mass
356.044287
SMILES
C=CNS(=O)(=O)C1=CC=C(C=C1)N=C2CC=C(C(=C2)C(=O)[O-])O.[Na+]
InChI
InChI=1S/C15H13N2O5S.Na/c1-2-16-23(21,22)12-6-3-10(4-7-12)17-11-5-8-14(18)13(9-11)15(19)20;/h2-9,16,18H,1H2,(H,19,20);/q;+1/p-1
InChIKey
DEWZSHDGHFSJQC-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
82.47
TPSA
118.89
LogP / Solubility
WLOGP
-2.29
MLOGP
-2
XLogP3
-2.29
Consensus LogP
-2.19
Log S (ESOL)
-0.46
Class (ESOL)
Very soluble
Log S (Ali)
-0.83
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.67
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)
-6.52
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
2.5
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