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CAS 486422-06-4 2-(N,N-Dimethylaminosulfonyl)phenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 486422-06-4

2-(N,N-Dimethylaminosulfonyl)phenylboronic acid pinacol ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250109 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS486422-06-4
  • Purity/Analytical Methods: >99.0%
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486422-06-4 / N,N-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

Standard CAS: 486422-06-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
486422-06-4
Multi CAS
Yes
Molecular Formula
BC14H22NO4S
Molecular Weight
311.200000
Exact Mass
311.136260
InChI
InChI=1S/C14H22BNO4S/c1-13(2)14(3,4)20-15(19-13)11-9-7-8-10-12(11)21(17,18)16(5)6/h7-10H,1-6H3
InChIKey
MGNYJHDYPKEINB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
83.03
TPSA
55.84

LogP / Solubility

WLOGP
1.24
MLOGP
1.1
XLogP3
1.24
Consensus LogP
1.19
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.74

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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