CAS RN: 2096998-42-2
1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrrole-2,5-dione
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250830 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2096998-42-2
- Purity/Analytical Methods: >99.0%
2096998-42-2 / 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2,5-dione
Basic Information
CAS
2096998-42-2
Multi CAS
No
Molecular Formula
C16H18BNO4
Molecular Weight
299.100000
Exact Mass
299.132888
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)N3C(=O)C=CC3=O
InChI
InChI=1S/C16H18BNO4/c1-15(2)16(3,4)22-17(21-15)11-6-5-7-12(10-11)18-13(19)8-9-14(18)20/h5-10H,1-4H3
InChIKey
RXUHZBAAKKUFGL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
83.79
TPSA
55.84
LogP / Solubility
WLOGP
1.42
MLOGP
1.26
XLogP3
1.42
Consensus LogP
1.37
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.54
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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