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CAS 1025719-08-7 ETHYL 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)FURAN-3-CARBOXYLATE molecular structure lightbox
CAS RN: 1025719-08-7

ETHYL 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)FURAN-3-CARBOXYLATE

  • Product code: SSC-003834
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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: 0.05g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 1025719-08-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥95% 2 In Stock Beijing Inquiry
0.1g ≥95% 2 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Shenzhen Inquiry

1025719-08-7 / ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylate

ETHYL 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)FURAN-3-CARBOXYLATE | 3-Furancarboxylic acid, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester | MFCD12407246

Standard CAS: 1025719-08-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1025719-08-7
Multi CAS
No
Molecular Formula
C13H19BO5
Molecular Weight
266.100000
Exact Mass
266.132554
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CO2)C(=O)OCC
InChI
InChI=1S/C13H19BO5/c1-6-16-11(15)9-7-10(17-8-9)14-18-12(2,3)13(4,5)19-14/h7-8H,6H2,1-5H3
InChIKey
OYLDMPAFLLJPHX-UHFFFAOYSA-N
Synonyms
ETHYL 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)FURAN-3-CARBOXYLATE 3-Furancarboxylic acid, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester MFCD12407246 3-(Ethoxycarbonyl)furan-5-boronic Acid Pinacol Ester DTXSID40699952

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
70.38
TPSA
57.9

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
1.76
Consensus LogP
1.69
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-3.1

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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