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CAS 13059-59-1 5-Chloro-5H-dibenzo[b,d]borole molecular structure lightbox
CAS RN: 13059-59-1

5-Chloro-5H-dibenzo[b,d]borole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260226 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS13059-59-1
  • Purity/Analytical Methods: >99.0%
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13059-59-1 / 5-chlorobenzo[b][1]benzoborole

Standard CAS: 13059-59-1 Multi CAS: No
Basic Information Computed Properties

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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