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CAS 1166829-70-4 Ethyl-2-(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3- enyl)acetate molecular structure lightbox
CAS RN: 1166829-70-4

Ethyl-2-(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3- enyl)acetate

  • Product code: SSC-016620
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1166829-70-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry
5g >95% 0 Out of Stock Beijing Inquiry
10g >95% 0 Out of Stock Shanghai Inquiry
25g >95% 0 Out of Stock Hong Kong Inquiry

1166829-70-4 / ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate

ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate | ethyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl)acetate | MFCD18383324

Standard CAS: 1166829-70-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1166829-70-4
Multi CAS
Yes
Molecular Formula
C16H27BO4
Molecular Weight
294.200000
Exact Mass
294.200240
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CCC(CC2)CC(=O)OCC
InChI
InChI=1S/C16H27BO4/c1-6-19-14(18)11-12-7-9-13(10-8-12)17-20-15(2,3)16(4,5)21-17/h9,12H,6-8,10-11H2,1-5H3
InChIKey
QIAHVZXOVXLJRI-UHFFFAOYSA-N
Synonyms
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate ethyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl)acetate MFCD18383324 ethyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enyl)acetate Ethyl-2-(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3- enyl)acetate

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.81
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
82.76
TPSA
44.76

LogP / Solubility

WLOGP
3.3
MLOGP
2.91
XLogP3
3.3
Consensus LogP
3.17
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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)
-2.17

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
3

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