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CAS RN: 13059-59-1
5-Chloro-5H-dibenzo[b,d]borole
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.20260226 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS13059-59-1
- Purity/Analytical Methods: >99.0%
13059-59-1 / 5-chlorobenzo[b][1]benzoborole
Basic Information
CAS
13059-59-1
Multi CAS
No
Molecular Formula
C12H8BCl
Molecular Weight
198.460000
Exact Mass
198.040758
SMILES
B1(C2=CC=CC=C2C3=CC=CC=C31)Cl
InChI
InChI=1S/C12H8BCl/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
InChIKey
CWLYMXHRDXEBBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Molar refractivity
62.75
TPSA
0.0000
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
2.01
Consensus LogP
1.93
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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