CAS RN: 694522-87-7
GO 289)
Product Availability
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7 package records7 with current stock2 grade groups
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251228 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS694522-87-7
- Purity/Analytical Methods: >99.0%
694522-87-7 / 5-bromo-2-methoxy-4-[(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
Basic Information
CAS
694522-87-7
Multi CAS
Yes
Molecular Formula
BC17H15O2Rn4S
Molecular Weight
419.300000
Exact Mass
418.009910
InChI
InChI=1S/C17H15BrN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3
InChIKey
DARDDBZKGVEVKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
102.59
TPSA
72.53
LogP / Solubility
WLOGP
4.03
MLOGP
3.57
XLogP3
4
Consensus LogP
3.87
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 695162-87-9 R-4-oxide-4-hydroxy-2,6-bis(2,4,6-triMethylphenyl)-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/695162-87-9.gif)
![CAS 695162-88-0 R-4-oxide-4-hydroxy-2,6-bis(4-Methoxyphenyl)-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/695162-88-0.gif)
![CAS 695162-89-1 R-4-oxide-4-hydroxy-2,6-bis(4-nitrophenyl)- Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/695162-89-1.gif)
