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CAS 943311-50-0 6-Amino-5-fluoro-2,1-benzoxaborol-1(3H)-ol molecular structure lightbox
CAS RN: 943311-50-0

6-Amino-5-fluoro-2,1-benzoxaborol-1(3H)-ol

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250117 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: LINA929449
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943311-50-0 / 5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine

Standard CAS: 943311-50-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
943311-50-0
Multi CAS
No
Molecular Formula
BC7FH7NO2
Molecular Weight
166.950000
Exact Mass
167.055387
InChI
InChI=1S/C7H7BFNO2/c9-6-1-4-3-12-8(11)5(4)2-7(6)10/h1-2,11H,3,10H2
InChIKey
OTNUPHBMWRIGJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.21
TPSA
55.48

LogP / Solubility

WLOGP
-0.37
MLOGP
-0.33
XLogP3
-0.37
Consensus LogP
-0.36
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.43
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4

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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