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CAS 165904-22-3 2-PHENYLETHYL-1-BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 165904-22-3

2-PHENYLETHYL-1-BORONIC ACID PINACOL ESTER

  • Product code: SSC-072458
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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: 5g, 0.25g, 1g, 10g, 25g
  • 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 165904-22-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 3 In Stock Shanghai Inquiry
0.25g ≥97% 2 In Stock Shanghai Inquiry
1g ≥97% 1 In Stock Beijing Inquiry
10g ≥97% 0 Out of Stock Beijing Inquiry
25g ≥97% 0 Out of Stock Beijing Inquiry

165904-22-3 / 4,4,5,5-tetramethyl-2-(2-phenylethyl)-1,3,2-dioxaborolane

Standard CAS: 165904-22-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
165904-22-3
Multi CAS
No
Molecular Formula
C14H21BO2
Molecular Weight
232.130000
Exact Mass
232.163460
SMILES
B1(OC(C(O1)(C)C)(C)C)CCC2=CC=CC=C2
InChI
InChI=1S/C14H21BO2/c1-13(2)14(3,4)17-15(16-13)11-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKey
LVLQNRWCBBIVHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
71.04
TPSA
18.46

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
3.32
Consensus LogP
3.19
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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