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CAS 214360-66-4 4-TERT-BUTYLPHENYLBORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 214360-66-4

4-TERT-BUTYLPHENYLBORONIC ACID, PINACOL ESTER

  • Product code: SSC-102780
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 214360-66-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

214360-66-4 / 2-(4-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 214360-66-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214360-66-4
Multi CAS
No
Molecular Formula
C16H25BO2
Molecular Weight
260.200000
Exact Mass
260.194760
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C16H25BO2/c1-14(2,3)12-8-10-13(11-9-12)17-18-15(4,5)16(6,7)19-17/h8-11H,1-7H3
InChIKey
SAWJXFQIAPLBEA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
80.86
TPSA
18.46

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.28
Consensus LogP
3.15
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
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)
-1.98

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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