![CAS 1187186-49-7 1H-Isoindole-1,3(2H)-dione, 5-[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1187186-49-7.png)
CAS RN: 1187186-49-7
1H-Isoindole-1,3(2H)-dione, 5-[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-
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.20250426 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: LINH929942
1187186-49-7 / 5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]isoindole-1,3-dione
5-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]-2,3-dihydro-1H-isoindole-1,3-dione | SCHEMBL2525629 | DAJQCRWWENLUDH-UHFFFAOYSA-N
Basic Information
CAS
1187186-49-7
Multi CAS
No
Molecular Formula
C15H10BNO5
Molecular Weight
295.060000
Exact Mass
295.065203
SMILES
B1(C2=C(CO1)C=C(C=C2)OC3=CC4=C(C=C3)C(=O)NC4=O)O
InChI
InChI=1S/C15H10BNO5/c18-14-11-3-1-10(6-12(11)15(19)17-14)22-9-2-4-13-8(5-9)7-21-16(13)20/h1-6,20H,7H2,(H,17,18,19)
InChIKey
DAJQCRWWENLUDH-UHFFFAOYSA-N
Synonyms
5-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]-2,3-dihydro-1H-isoindole-1,3-dione
SCHEMBL2525629
DAJQCRWWENLUDH-UHFFFAOYSA-N
5-(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-5-yloxy)isoindoline-1,3-dione
5-((1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)oxy)isoindoline-1,3-dione
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.15
TPSA
84.86
LogP / Solubility
WLOGP
0.58
MLOGP
0.52
XLogP3
0.58
Consensus LogP
0.56
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.11
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
3
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