CAS RN: 866927-10-8
IC87201
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250205 | 5mg / 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS866927-10-8
- Purity/Analytical Methods: >99.0%
866927-10-8 / 2-[(2H-benzotriazol-5-ylamino)methyl]-4,6-dichlorophenol
Basic Information
CAS
866927-10-8
Multi CAS
No
Molecular Formula
C13H10CL2N4O
Molecular Weight
309.150000
Exact Mass
308.023166
InChI
InChI=1S/C13H10Cl2N4O/c14-8-3-7(13(20)10(15)4-8)6-16-9-1-2-11-12(5-9)18-19-17-11/h1-5,16,20H,6H2,(H,17,18,19)
InChIKey
QEHVTUCLCBXQIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
79.34
TPSA
73.83
LogP / Solubility
WLOGP
3.58
MLOGP
3.17
XLogP3
3.4
Consensus LogP
3.38
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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