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CAS 1396753-10-8 3-Methylbenzofuran-5-boronic ester molecular structure lightbox
CAS RN: 1396753-10-8

3-Methylbenzofuran-5-boronic ester

  • Product code: SSC-050245
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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 1396753-10-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1396753-10-8 / 4,4,5,5-tetramethyl-2-(3-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane

Standard CAS: 1396753-10-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1396753-10-8
Multi CAS
No
Molecular Formula
C15H19BO3
Molecular Weight
258.120000
Exact Mass
258.142725
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OC=C3C
InChI
InChI=1S/C15H19BO3/c1-10-9-17-13-7-6-11(8-12(10)13)16-18-14(2,3)15(4,5)19-16/h6-9H,1-5H3
InChIKey
SCAAEXDNWAKJPU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
76.67
TPSA
31.6

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
3.04
Consensus LogP
2.92
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

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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