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CAS 1596367-55-3 1-Cyclopropyl-6-oxo-1,6-dihydropyridine-3-boronic acid pinacol ester molecular structure lightbox
CAS RN: 1596367-55-3

1-Cyclopropyl-6-oxo-1,6-dihydropyridine-3-boronic acid pinacol ester

  • Product code: SSC-067600
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 3
  • 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 1596367-55-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 5 In Stock Shenzhen Inquiry
0.25g ≥97% 5 In Stock Shanghai Inquiry
1g ≥97% 5 In Stock Shenzhen Inquiry

1596367-55-3 / 1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

Standard CAS: 1596367-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1596367-55-3
Multi CAS
No
Molecular Formula
C14H20BNO3
Molecular Weight
261.130000
Exact Mass
261.153624
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C(=O)C=C2)C3CC3
InChI
InChI=1S/C14H20BNO3/c1-13(2)14(3,4)19-15(18-13)10-5-8-12(17)16(9-10)11-6-7-11/h5,8-9,11H,6-7H2,1-4H3
InChIKey
PSQKCGSTAZGHCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
74.69
TPSA
40.46

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.48
Consensus LogP
1.42
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-3.26

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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