[email protected]
CAS 497959-39-4 2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1-CYCLOHEXENE-1-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 497959-39-4

2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1-CYCLOHEXENE-1-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-156088
GET A QUOTE
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: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 497959-39-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

497959-39-4 / ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate

Standard CAS: 497959-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
497959-39-4
Multi CAS
No
Molecular Formula
BC15H25O4
Molecular Weight
280.170000
Exact Mass
280.184589
InChI
InChI=1S/C15H25BO4/c1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16/h6-10H2,1-5H3
InChIKey
LRAWEULWMCQGQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
78.21
TPSA
44.76

LogP / Solubility

WLOGP
3.05
MLOGP
2.69
XLogP3
3.05
Consensus LogP
2.93
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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)
-2.26

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
1.5

Customers Also Viewed

Get In Touch

Contact Us