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CAS 2096339-82-9 Boronic acid, B-[4-(1-piperidinylsulfonyl)-2-(trifluoromethyl)phenyl]- molecular structure lightbox
CAS RN: 2096339-82-9

Boronic acid, B-[4-(1-piperidinylsulfonyl)-2-(trifluoromethyl)phenyl]-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260326 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2096339-82-9
  • Purity/Analytical Methods: >99.0%
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2096339-82-9 / [4-piperidin-1-ylsulfonyl-2-(trifluoromethyl)phenyl]boronic acid

Standard CAS: 2096339-82-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096339-82-9
Multi CAS
No
Molecular Formula
C12H15BF3NO4S
Molecular Weight
337.130000
Exact Mass
337.076694
SMILES
B(C1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)C(F)(F)F)(O)O
InChI
InChI=1S/C12H15BF3NO4S/c14-12(15,16)10-8-9(4-5-11(10)13(18)19)22(20,21)17-6-2-1-3-7-17/h4-5,8,18-19H,1-3,6-7H2
InChIKey
NZVMEYITTREHFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.88
TPSA
77.84

LogP / Solubility

WLOGP
0.56
MLOGP
0.51
XLogP3
0.56
Consensus LogP
0.54
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-4.38

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
2.5

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