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CAS 659731-29-0 2,2-dimethyl-2,3-dihydrobenzofuran-6-ylboronic acid molecular structure lightbox
CAS RN: 659731-29-0

2,2-dimethyl-2,3-dihydrobenzofuran-6-ylboronic acid

  • Product code: SSC-175584
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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 659731-29-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

659731-29-0 / (2,2-dimethyl-3H-1-benzofuran-6-yl)boronic acid

Standard CAS: 659731-29-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
659731-29-0
Multi CAS
No
Molecular Formula
BC10H13O3
Molecular Weight
192.020000
Exact Mass
192.095774
InChI
InChI=1S/C10H13BO3/c1-10(2)6-7-3-4-8(11(12)13)5-9(7)14-10/h3-5,12-13H,6H2,1-2H3
InChIKey
DDHYGHDRSUSCQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.68
TPSA
49.69

LogP / Solubility

WLOGP
0.08
MLOGP
0.07
XLogP3
0.08
Consensus LogP
0.08
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
Class (SILICOS-IT)
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)
-3.83

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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