![CAS 81238-57-5 15-Crown-4 [4-(2,4-Dinitrophenylazo)phenol] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/c1942-jpgcontextbwfzdgvyfhjvb3r8mjk2mjr8aw1hz2uvanblz3xozmqvaddmlzg5mjk1mdi4mji0mzavqze5ndiuanbnfgfkzwq4yzjiotdingvkyzq1mzk5yjy1ythhmzhmnzllymuwnmzmmgq2mmu3zjyzy2uznjrjzwzlmwy0mdbhmzy.jpeg)
CAS RN: 81238-57-5
15-Crown-4 [4-(2,4-Dinitrophenylazo)phenol]
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260411 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTC1942
- Purity/Analytical Methods: >98.0%(HPLC)
81238-57-5 / 16-[(2,4-dinitrophenyl)diazenyl]-3,6,9,12-tetraoxabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-18-ol
Basic Information
CAS
81238-57-5
Multi CAS
No
Molecular Formula
C20H22N4O9
Molecular Weight
462.400000
Exact Mass
462.138678
InChI
InChI=1S/C20H22N4O9/c25-20-14-9-16(21-22-18-2-1-17(23(26)27)11-19(18)24(28)29)10-15(20)13-33-8-6-31-4-3-30-5-7-32-12-14/h1-2,9-11,25H,3-8,12-13H2
InChIKey
GUJVZRJZTRYCCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
1
Molar refractivity
112.98
TPSA
168.15
LogP / Solubility
WLOGP
3.7
MLOGP
3.29
XLogP3
1.8
Consensus LogP
2.93
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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