![CAS 87736-89-8 4-[3-(Trifluoromethyl)diazirin-3-yl]benzoic Acid N-Hydroxysuccinimide Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/87736-89-8.gif)
CAS RN: 87736-89-8
4-[3-(Trifluoromethyl)diazirin-3-yl]benzoic Acid N-Hydroxysuccinimide Ester
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS87736-89-8
- Purity/Analytical Methods: >99.0%
87736-89-8 / (2,5-dioxopyrrolidin-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
Basic Information
CAS
87736-89-8
Multi CAS
No
Molecular Formula
C13F3H8N3O4
Molecular Weight
327.210000
Exact Mass
327.046690
InChI
InChI=1S/C13H8F3N3O4/c14-13(15,16)12(17-18-12)8-3-1-7(2-4-8)11(22)23-19-9(20)5-6-10(19)21/h1-4H,5-6H2
InChIKey
INRPFQHJCXWTGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
65.53
TPSA
88.4
LogP / Solubility
WLOGP
2.09
MLOGP
1.85
XLogP3
1.9
Consensus LogP
1.95
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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