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CAS 1083168-89-1 1-[2-(Methylsulfonyl)ethyl]-6-oxo-1,6-dihydropyridine-3-boronic Acid Pinacol Ester molecular structure lightbox
CAS RN: 1083168-89-1

1-[2-(Methylsulfonyl)ethyl]-6-oxo-1,6-dihydropyridine-3-boronic Acid Pinacol Ester

  • Product code: SSC-009659
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1083168-89-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1083168-89-1 / 1-(2-methylsulfonylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

1-(2-(methylsulfonyl)ethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one | 1-[2-(Methylsulfonyl)ethyl]-6-oxo-1,6-dihydropyridine-3-boronic Acid Pinacol Ester | MFCD26394375

Standard CAS: 1083168-89-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1083168-89-1
Multi CAS
Yes
Molecular Formula
C14H22BNO5S
Molecular Weight
327.200000
Exact Mass
327.131174
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C(=O)C=C2)CCS(=O)(=O)C
InChI
InChI=1S/C14H22BNO5S/c1-13(2)14(3,4)21-15(20-13)11-6-7-12(17)16(10-11)8-9-22(5,18)19/h6-7,10H,8-9H2,1-5H3
InChIKey
IZPSNMTYOLTMTO-UHFFFAOYSA-N
Synonyms
1-(2-(methylsulfonyl)ethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one 1-[2-(Methylsulfonyl)ethyl]-6-oxo-1,6-dihydropyridine-3-boronic Acid Pinacol Ester MFCD26394375 1-(2-methylsulfonylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one 1-(2-methanesulfonylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydropyridin-2-one

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
86.13
TPSA
74.6

LogP / Solubility

WLOGP
0.19
MLOGP
0.18
XLogP3
0.19
Consensus LogP
0.19
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-4.58

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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