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CAS 497959-45-2 5,5-DiMethylcyclohex-2-en-1-one-3-boronic acid pinacol ester molecular structure lightbox
CAS RN: 497959-45-2

5,5-DiMethylcyclohex-2-en-1-one-3-boronic acid pinacol ester

  • Product code: SSC-156089
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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: ≥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 497959-45-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

497959-45-2 / 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one

Standard CAS: 497959-45-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
497959-45-2
Multi CAS
No
Molecular Formula
BC14H23O3
Molecular Weight
250.140000
Exact Mass
250.174025
InChI
InChI=1S/C14H23BO3/c1-12(2)8-10(7-11(16)9-12)15-17-13(3,4)14(5,6)18-15/h7H,8-9H2,1-6H3
InChIKey
CHCPOPVEQVWOHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.79
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
72.19
TPSA
35.53

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
2.93
Consensus LogP
2.82
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-2.16

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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