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CAS 850567-36-1 3-(4-CYANOPHENYL)AMINOCARBONYLPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 850567-36-1

3-(4-CYANOPHENYL)AMINOCARBONYLPHENYLBORONIC ACID

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260130 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250909 250mg In stock Shanghai Inquiry
Batchno.20251109 25g Out of stock Inquiry
Batchno.20250604 5g In stock Shenzhen, Tianjin Inquiry
  • Product code: starshine_CAS850567-36-1
  • Purity/Analytical Methods: >99.0%
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850567-36-1 / [3-[(4-cyanophenyl)carbamoyl]phenyl]boronic acid

Standard CAS: 850567-36-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850567-36-1
Multi CAS
No
Molecular Formula
BC14H11N2O3
Molecular Weight
266.060000
Exact Mass
266.086272
InChI
InChI=1S/C14H11BN2O3/c16-9-10-4-6-13(7-5-10)17-14(18)11-2-1-3-12(8-11)15(19)20/h1-8,19-20H,(H,17,18)
InChIKey
WDWVOWXKMQNJOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
75.38
TPSA
93.35

LogP / Solubility

WLOGP
0.49
MLOGP
0.44
XLogP3
0.49
Consensus LogP
0.47
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
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)
-3.99

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
1.5

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