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CAS 1073354-86-5 E-2-(3,5-DIMETHOXYPHENYL)VINYLBORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 1073354-86-5

E-2-(3,5-DIMETHOXYPHENYL)VINYLBORONIC ACID PINACOL ESTER

  • Product code: SSC-008920
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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: 1g
  • Available purity: ＞95%
  • 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 1073354-86-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1073354-86-5 / 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2-((1E)-2-(3,5-Dimethoxyphenyl)ethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | RefChem:249134

Standard CAS: 1073354-86-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1073354-86-5
Multi CAS
Yes
Molecular Formula
C16H23BO4
Molecular Weight
290.200000
Exact Mass
290.168939
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/C2=CC(=CC(=C2)OC)OC
InChI
InChI=1S/C16H23BO4/c1-15(2)16(3,4)21-17(20-15)8-7-12-9-13(18-5)11-14(10-12)19-6/h7-11H,1-6H3/b8-7+
InChIKey
NTOQJUAKAYKAPE-BQYQJAHWSA-N
Synonyms
2-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 2-((1E)-2-(3,5-Dimethoxyphenyl)ethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane RefChem:249134 (E)-2-(3,5-Dimethoxystyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane E-2-(3,5-Dimethoxyphenyl)vinylboronic acid pinacol ester

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
84.66
TPSA
36.92

LogP / Solubility

WLOGP
3.35
MLOGP
2.96
XLogP3
3.35
Consensus LogP
3.22
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
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)
-2.11

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
2.5

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