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CAS 141550-13-2 3,3-Dimethylallylboronic acid pinacol ester, 2-(3-Methyl-but-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 141550-13-2

3,3-Dimethylallylboronic acid pinacol ester, 2-(3-Methyl-but-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

  • Product code: SSC-051882
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥98%
  • 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 141550-13-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 0 Out of Stock Hong Kong Inquiry
0.25g ≥98% 0 Out of Stock Beijing Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry
5g ≥98% 0 Out of Stock Shenzhen Inquiry

141550-13-2 / 4,4,5,5-tetramethyl-2-(3-methylbut-2-enyl)-1,3,2-dioxaborolane

Standard CAS: 141550-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141550-13-2
Multi CAS
No
Molecular Formula
C11H21BO2
Molecular Weight
196.100000
Exact Mass
196.163460
SMILES
B1(OC(C(O1)(C)C)(C)C)CC=C(C)C
InChI
InChI=1S/C11H21BO2/c1-9(2)7-8-12-13-10(3,4)11(5,6)14-12/h7H,8H2,1-6H3
InChIKey
QXDMQRNIDKVRCN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
60.32
TPSA
18.46

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
3.04
Consensus LogP
2.92
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-1.75

Drug-likeness / Medicinal Chemistry

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

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