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CAS 850567-35-0 3-(4-FLUOROPHENYL)AMINOCARBONYLPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 850567-35-0

3-(4-FLUOROPHENYL)AMINOCARBONYLPHENYLBORONIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251012 250mg / 1g / 5g / 10g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS850567-35-0
  • Purity/Analytical Methods: >99.0%
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850567-35-0 / [3-[(4-fluorophenyl)carbamoyl]phenyl]boronic acid

Standard CAS: 850567-35-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850567-35-0
Multi CAS
No
Molecular Formula
BC13FH11NO3
Molecular Weight
259.040000
Exact Mass
259.081602
InChI
InChI=1S/C13H11BFNO3/c15-11-4-6-12(7-5-11)16-13(17)9-2-1-3-10(8-9)14(18)19/h1-8,18-19H,(H,16,17)
InChIKey
CKFWDDBBHPLQCY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
70.62
TPSA
69.56

LogP / Solubility

WLOGP
0.76
MLOGP
0.67
XLogP3
0.76
Consensus LogP
0.73
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-3.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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