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CAS 957062-84-9 4,4,5,5-Tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 957062-84-9

4,4,5,5-Tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane

  • Product code: SSC-211314
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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, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • 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 957062-84-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shanghai Inquiry
5g >97% 1 In Stock Shenzhen Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

957062-84-9 / 4,4,5,5-tetramethyl-2-(2-methyl-5-nitrophenyl)-1,3,2-dioxaborolane

Standard CAS: 957062-84-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957062-84-9
Multi CAS
No
Molecular Formula
BC13H18NO4
Molecular Weight
263.100000
Exact Mass
263.132888
InChI
InChI=1S/C13H18BNO4/c1-9-6-7-10(15(16)17)8-11(9)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3
InChIKey
LYFUUPOOXAXEEP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
73.55
TPSA
61.6

LogP / Solubility

WLOGP
2.2
MLOGP
1.95
XLogP3
2.2
Consensus LogP
2.12
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

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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