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CAS 1309982-02-2 diethyl 5-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)-1,3-benzene-dicarboxylate molecular structure lightbox
CAS RN: 1309982-02-2

diethyl 5-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)-1,3-benzene-dicarboxylate

  • Product code: SSC-037582
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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: ＞97%
  • 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 1309982-02-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1309982-02-2 / diethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate

Standard CAS: 1309982-02-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1309982-02-2
Multi CAS
No
Molecular Formula
C18H25BO6
Molecular Weight
348.200000
Exact Mass
348.174419
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C18H25BO6/c1-7-22-15(20)12-9-13(16(21)23-8-2)11-14(10-12)19-24-17(3,4)18(5,6)25-19/h9-11H,7-8H2,1-6H3
InChIKey
YRVOWWXURFFYNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
94.07
TPSA
71.06

LogP / Solubility

WLOGP
2.34
MLOGP
2.08
XLogP3
2.34
Consensus LogP
2.25
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

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
2.5

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