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CAS 400727-57-3 3-(N,N-DIMETHYLAMINOCARBONYL)PHENYLBORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 400727-57-3

3-(N,N-DIMETHYLAMINOCARBONYL)PHENYLBORONIC ACID, PINACOL ESTER

  • Product code: SSC-147968
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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, 0.25g, 5g, 10g, 25g, 100g
  • Available purity: >95%
  • 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 400727-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 3 In Stock Shanghai Inquiry
0.25g >95% 2 In Stock Shenzhen Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry
10g >95% 0 Out of Stock Shanghai Inquiry
25g >95% 0 Out of Stock Hong Kong Inquiry
100g >95% 0 Out of Stock Beijing Inquiry

400727-57-3 / N,N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Standard CAS: 400727-57-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400727-57-3
Multi CAS
Yes
Molecular Formula
BC15H22NO3
Molecular Weight
275.150000
Exact Mass
275.169274
InChI
InChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)12-9-7-11(8-10-12)13(18)17(5)6/h7-10H,1-6H3
InChIKey
OZAOMJCDURFBGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
80.18
TPSA
38.77

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
1.69
Consensus LogP
1.62
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
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)
-3.2

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
1.5

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